4-hydroxy-N-methyl-2-(pyridin-3-yl)-N-[1-(pyrimidin-4-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 402936
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)O)N(C(c1ncncc1)C)C
• Canonical SMILES: CC(N(C(=O)c1cnc(nc1O)c1cccnc1)C)c1ccncn1
• InChI: InChI=1S/C17H16N6O2/c1-11(14-5-7-19-10-21-14)23(2)17(25)13-9-20-15(22-16(13)24)12-4-3-6-18-8-12/h3-11H,1-2H3,(H,20,22,24)
• InChIKey: FYMAPIHJWBEGLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-2-(pyridin-3-yl)-N-[1-(pyrimidin-4-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-(pyridin-3-yl)-N-[1-(pyrimidin-4-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-2-pyridin-3-yl-N-(1-pyrimidin-4-ylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.737742
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7977884
• LogD (pH = 7.4): 1.8054891
• Log P: 1.805786
• 摩尔折射率: 102.3913 cm^3
• 极化性: 34.71103 Å^3
• 极化表面积: 104.99 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: 7
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.13
• 极化表面积: 104.99 Å^2
• 可自由旋转的化学键: 4