N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 474335
• 分子式: C21H19N5OS
• 平均质量: 389.47346
• 单一同位素质量: 389.13103125
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)cc(nc2c1cccc2)c1cncnc1
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2)c1cncnc1)CCc1scnc1C
• InChI: InChI=1S/C21H19N5OS/c1-14-20(28-13-24-14)7-8-26(2)21(27)17-9-19(15-10-22-12-23-11-15)25-18-6-4-3-5-16(17)18/h3-6,9-13H,7-8H2,1-2H3
• InChIKey: ICKLUUUGIWQZAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(5-pyrimidinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4738276
• LogD (pH = 7.4): 2.4741902
• Log P: 2.474195
• 摩尔折射率: 109.3416 cm^3
• 极化性: 43.606304 Å^3
• 极化表面积: 71.87 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: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.33
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5