N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 573677
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1c(nc(nc1)c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H16N6O2/c1-9-11(10(2)22-21-9)7-19-15(23)12-8-18-14(20-16(12)24)13-5-3-4-6-17-13/h3-6,8H,7H2,1-2H3,(H,19,23)(H,21,22)(H,18,20,24)
• InChIKey: ZUPNAXLJSDRMMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.616022
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9489623
• LogD (pH = 7.4): 1.9515333
• Log P: 1.9518261
• 摩尔折射率: 99.9152 cm^3
• 极化性: 33.164906 Å^3
• 极化表面积: 116.68 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: 6
• 质子供体: 3
• Log P: 1.32
• LOG S: -2.69
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 4