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

• ChemBase编号: 756273
• 分子式: C21H19N5OS
• 平均质量: 389.47346
• 单一同位素质量: 389.13103125
• SMILES: c1(nc(sc1)C)c1ncc(c2nc3c(c(C(=O)NC(C)C)c2)cccc3)cn1
• Canonical SMILES: CC(NC(=O)c1cc(nc2c1cccc2)c1cnc(nc1)c1csc(n1)C)C
• InChI: InChI=1S/C21H19N5OS/c1-12(2)24-21(27)16-8-18(26-17-7-5-4-6-15(16)17)14-9-22-20(23-10-14)19-11-28-13(3)25-19/h4-12H,1-3H3,(H,24,27)
• InChIKey: PDWQBHRHAWYGBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.312805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.549139
• LogD (pH = 7.4): 3.5491753
• Log P: 3.5491757
• 摩尔折射率: 119.2385 cm^3
• 极化性: 44.32659 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: 3.3
• LOG S: -4.86
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4