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

• ChemBase ID: 670901
• 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)C1N(C)CCCC1)C1CC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCCCN1C)C1CC1)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C27H35N5O2S/c1-18-28-21(17-35-18)16-31(3)26-20(13-19-8-11-23(34-4)14-24(19)29-26)15-32(22-9-10-22)27(33)25-7-5-6-12-30(25)2/h8,11,13-14,17,22,25H,5-7,9-10,12,15-16H2,1-4H3
• InChIKey: ZMSTXPPQHVXLST-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-2-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-2-carboxamide
• Synonyms: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-3-quinolinyl)methyl]-1-methyl-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.221497
• LogD (pH = 7.4): 3.290952
• Log P: 3.8512096
• Molar Refractivity: 140.2655 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: 4.82
• LOG S: -4.4
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7