N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 861938
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(c(C(=O)NCc2n(cnc2)CC)cnc1c1ccc(cc1)C)O
• Canonical SMILES: CCn1cncc1CNC(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C18H19N5O2/c1-3-23-11-19-8-14(23)9-21-17(24)15-10-20-16(22-18(15)25)13-6-4-12(2)5-7-13/h4-8,10-11H,3,9H2,1-2H3,(H,21,24)(H,20,22,25)
• InChIKey: OBKYQTZXFUICJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.792326
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.33803
• LogD (pH = 7.4): 2.8723483
• Log P: 2.9091032
• 摩尔折射率: 106.5343 cm^3
• 极化性: 35.876347 Å^3
• 极化表面积: 92.93 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.33
• 极化表面积: 92.93 Å^2