4-hydroxy-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 728258
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(c(C(=O)NC(Cn2cncc2)C(C)(C)C)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C19H22N6O2/c1-19(2,3)15(11-25-9-8-20-12-25)23-17(26)13-10-22-16(24-18(13)27)14-6-4-5-7-21-14/h4-10,12,15H,11H2,1-3H3,(H,23,26)(H,22,24,27)
• InChIKey: NPKKNTISARQMJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.621465
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4761896
• LogD (pH = 7.4): 3.0491548
• Log P: 3.1248748
• 摩尔折射率: 111.627 cm^3
• 极化性: 38.83974 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.31
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6