4-hydroxy-N-methyl-2-(pyridin-2-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 522828
• 分子式: C20H16N6O3
• 平均质量: 388.37944
• 单一同位素质量: 388.1283884
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccncc2)C)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1ccccn1)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C20H16N6O3/c1-26(12-14-10-17(25-29-14)13-5-8-21-9-6-13)20(28)15-11-23-18(24-19(15)27)16-4-2-3-7-22-16/h2-11H,12H2,1H3,(H,23,24,27)
• InChIKey: JEYGRBBGNSNGHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-2-(pyridin-2-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-(pyridin-2-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-2-pyridin-2-yl-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.610329
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6672904
• LogD (pH = 7.4): 2.6718326
• Log P: 2.6721551
• 摩尔折射率: 115.3101 cm^3
• 极化性: 40.691757 Å^3
• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.75
• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 5