N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase编号: 337320
• 分子式: C21H18N4OS
• 平均质量: 374.45882
• 单一同位素质量: 374.12013222
• SMILES: c1(C(=O)N(Cc2nc(sc2)C)C)cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1cc(nc2c1cccc2)c1ccncc1)C
• InChI: InChI=1S/C21H18N4OS/c1-14-23-16(13-27-14)12-25(2)21(26)18-11-20(15-7-9-22-10-8-15)24-19-6-4-3-5-17(18)19/h3-11,13H,12H2,1-2H3
• InChIKey: QZTXDMDXXOGHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• 别名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4-pyridinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8125782
• LogD (pH = 7.4): 2.8318467
• Log P: 2.8320987
• 摩尔折射率: 105.1979 cm^3
• 极化性: 42.663055 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.31
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4