4-hydroxy-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 527474
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(c(C(=O)NCc2n(cnc2)CC(C)C)cnc1c1ncccc1)O
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1cnc(nc1O)c1ccccn1)C
• InChI: InChI=1S/C18H20N6O2/c1-12(2)10-24-11-19-7-13(24)8-22-17(25)14-9-21-16(23-18(14)26)15-5-3-4-6-20-15/h3-7,9,11-12H,8,10H2,1-2H3,(H,22,25)(H,21,23,26)
• InChIKey: IJQXFUNZLVCUBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.617743
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8667728
• LogD (pH = 7.4): 2.4000332
• Log P: 2.4367518
• 摩尔折射率: 107.9598 cm^3
• 极化性: 36.920055 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: 1.29
• LOG S: -2.87
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6