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

• ChemBase编号: 536321
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1c(c(C(=O)NCc2n(cnc2)CC(C)C)cnc1C1CC1)O
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1cnc(nc1O)C1CC1)C
• InChI: InChI=1S/C16H21N5O2/c1-10(2)8-21-9-17-5-12(21)6-19-15(22)13-7-18-14(11-3-4-11)20-16(13)23/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,19,22)(H,18,20,23)
• InChIKey: GVQHQJKQPGIJPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.893384
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5853488
• LogD (pH = 7.4): 2.1189487
• Log P: 2.1552634
• 摩尔折射率: 87.1012 cm^3
• 极化性: 32.27753 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.23
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6