5-chloro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}thiophene-2-carboxamide

• ChemBase编号: 529876
• 分子式: C17H15ClN4OS
• 平均质量: 358.8452
• 单一同位素质量: 358.0655098
• SMILES: c1(sc(cc1)Cl)C(=O)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: Clc1ccc(s1)C(=O)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C17H15ClN4OS/c1-10-13(9-20-16(21-10)12-5-7-19-8-6-12)11(2)22-17(23)14-3-4-15(18)24-14/h3-9,11H,1-2H3,(H,22,23)
• InChIKey: JWTKTRGAGNQBKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}thiophene-2-carboxamide
• 别名: 5-chloro-N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.642683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.988658
• LogD (pH = 7.4): 2.9913476
• Log P: 2.9913821
• 摩尔折射率: 104.4291 cm^3
• 极化性: 36.405945 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 2.51
• LOG S: -5.74
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4