2,8-dimethyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}quinoline-4-carboxamide

• ChemBase编号: 732683
• 分子式: C20H17N5OS
• 平均质量: 375.44688
• 单一同位素质量: 375.11538119
• SMILES: n1c(scc1CNC(=O)c1c2c(nc(c1)C)c(ccc2)C)c1ncccn1
• Canonical SMILES: Cc1cc(C(=O)NCc2csc(n2)c2ncccn2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H17N5OS/c1-12-5-3-6-15-16(9-13(2)24-17(12)15)19(26)23-10-14-11-27-20(25-14)18-21-7-4-8-22-18/h3-9,11H,10H2,1-2H3,(H,23,26)
• InChIKey: JJEGCVQOZVUVRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.010496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1254256
• LogD (pH = 7.4): 3.1295352
• Log P: 3.129588
• 摩尔折射率: 124.9267 cm^3
• 极化性: 40.3538 Å^3
• 极化表面积: 80.66 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.27
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4