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

• ChemBase ID: 637691
• Molecular Formular: C27H35N5O2S
• Molecular Mass: 493.6641
• Monoisotopic Mass: 493.25114639
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(Cc1nc(sc1)C)C)CN(C(=O)C1CCN(CC1)C)C1CC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCN(CC1)C)C1CC1)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C27H35N5O2S/c1-18-28-22(17-35-18)16-31(3)26-21(13-20-5-8-24(34-4)14-25(20)29-26)15-32(23-6-7-23)27(33)19-9-11-30(2)12-10-19/h5,8,13-14,17,19,23H,6-7,9-12,15-16H2,1-4H3
• InChIKey: YLBWQXUZHWTGCF-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]-1-methylpiperidine-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}quinolin-3-yl)methyl]-1-methylpiperidine-4-carboxamide
• Synonyms: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-3-quinolinyl)methyl]-1-methyl-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.18890534
• LogD (pH = 7.4): 1.9684788
• Log P: 3.3840146
• Molar Refractivity: 140.6755 cm^3
• Polarizability: 54.9293 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.11
• LOG S: -3.67
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7