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编号: 637691
• 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)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

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-4-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-4-carboxamide
• 别名: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-3-quinolinyl)methyl]-1-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.18890534
• LogD (pH = 7.4): 1.9684788
• Log P: 3.3840146
• 摩尔折射率: 140.6755 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: 3.11
• LOG S: -3.67
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7