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

• ChemBase编号: 718365
• 分子式: C17H15ClN4OS
• 平均质量: 358.8452
• 单一同位素质量: 358.0655098
• SMILES: c1(C(=O)NC(c2c(nc(nc2)c2ccncc2)C)C)c(ccs1)Cl
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC(=O)c1sccc1Cl
• InChI: InChI=1S/C17H15ClN4OS/c1-10-13(9-20-16(21-10)12-3-6-19-7-4-12)11(2)22-17(23)15-14(18)5-8-24-15/h3-9,11H,1-2H3,(H,22,23)
• InChIKey: HJSBFUIIEMQHIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}thiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}thiophene-2-carboxamide
• 别名: 3-chloro-N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.004381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9871776
• LogD (pH = 7.4): 2.9898682
• Log P: 2.9899035
• 摩尔折射率: 105.2692 cm^3
• 极化性: 36.37428 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: 1.68
• LOG S: -5.39
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4