5-chloro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 619910
• 分子式: C18H16ClN5O2
• 平均质量: 369.80494
• 单一同位素质量: 369.09925246
• SMILES: c1(C(=O)NC(c2c(nc(nc2)c2ccncc2)C)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C18H16ClN5O2/c1-10-14(9-21-16(23-10)12-3-5-20-6-4-12)11(2)24-17(25)13-7-15(19)18(26)22-8-13/h3-9,11H,1-2H3,(H,22,26)(H,24,25)
• InChIKey: UGTRKMOFPKMUAO-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}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.243474
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2715517
• LogD (pH = 7.4): 1.26867
• Log P: 1.2743516
• 摩尔折射率: 109.0961 cm^3
• 极化性: 37.482582 Å^3
• 极化表面积: 96.87 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: 2
• Log P: -0.02
• LOG S: -3.19
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 4