N-cyclopropyl-2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 443765
• 分子式: C23H19N3OS
• 平均质量: 385.48146
• 单一同位素质量: 385.12488324
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccncc1)N(C1CC1)Cc1cscc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)N(C1CC1)Cc1cscc1
• InChI: InChI=1S/C23H19N3OS/c27-23(26(18-5-6-18)14-16-9-12-28-15-16)20-13-22(17-7-10-24-11-8-17)25-21-4-2-1-3-19(20)21/h1-4,7-13,15,18H,5-6,14H2
• InChIKey: QYTWAMYZANPHTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)quinoline-4-carboxamide
• 别名: N-cyclopropyl-2-(4-pyridinyl)-N-(3-thienylmethyl)-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1962433
• LogD (pH = 7.4): 4.214536
• Log P: 4.2147756
• 摩尔折射率: 110.388 cm^3
• 极化性: 44.75751 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.38
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5