N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}quinolin-3-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase ID: 402997
• Molecular Formular: C30H31N5O3S
• Molecular Mass: 541.66384
• Monoisotopic Mass: 541.21476088
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(Cc1nc(sc1)C)C)CN(C(=O)CC1NC(=O)c2c1cccc2)C1CC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)CC1NC(=O)c2c1cccc2)C1CC1)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C30H31N5O3S/c1-18-31-21(17-39-18)16-34(2)29-20(12-19-8-11-23(38-3)13-26(19)32-29)15-35(22-9-10-22)28(36)14-27-24-6-4-5-7-25(24)30(37)33-27/h4-8,11-13,17,22,27H,9-10,14-16H2,1-3H3,(H,33,37)
• InChIKey: PBZGZPNQIMVMEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}quinolin-3-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC Traditional name: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}quinolin-3-yl)methyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• Synonyms: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-3-quinolinyl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.240742
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2034612
• LogD (pH = 7.4): 3.682656
• Log P: 3.694287
• Molar Refractivity: 151.3474 cm^3
• Polarizability: 58.45918 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.36
• LOG S: -4.4
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 8