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编号: 670901
• 分子式: C27H35N5O2S
• 平均质量: 493.6641
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}quinolin-3-yl)methyl]-1-methylpiperidine-2-carboxamide
• 别名: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-3-quinolinyl)methyl]-1-methyl-2-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.221497
• LogD (pH = 7.4): 3.290952
• Log P: 3.8512096
• 摩尔折射率: 140.2655 cm^3
• 极化性: 54.9293 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.82
• LOG S: -4.4
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7