N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}quinolin-3-yl)methyl]-4-methylbenzamide

• ChemBase ID: 432877
• Molecular Formular: C28H30N4O2S
• Molecular Mass: 486.6284
• Monoisotopic Mass: 486.20894722
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(Cc1nc(sc1)C)C)CN(C(=O)c1ccc(cc1)C)C1CC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)C)C1CC1)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C28H30N4O2S/c1-18-5-7-20(8-6-18)28(33)32(24-10-11-24)15-22-13-21-9-12-25(34-4)14-26(21)30-27(22)31(3)16-23-17-35-19(2)29-23/h5-9,12-14,17,24H,10-11,15-16H2,1-4H3
• InChIKey: YYWVYRLAOXEYLY-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]-4-methylbenzamide
• IUPAC Traditional name: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}quinolin-3-yl)methyl]-4-methylbenzamide
• Synonyms: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-3-quinolinyl)methyl]-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.77421
• LogD (pH = 7.4): 5.2533555
• Log P: 5.2649846
• Molar Refractivity: 140.6609 cm^3
• Polarizability: 54.225 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.55
• LOG S: -5.51
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7