1-[4-methyl-2-({[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}amino)pyrimidin-5-yl]ethan-1-one

• ChemBase编号: 358598
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1(c(ncc1)C)c1c(CNc2nc(c(cn2)C(=O)C)C)cccc1
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C18H19N5O/c1-12-16(13(2)24)11-21-18(22-12)20-10-15-6-4-5-7-17(15)23-9-8-19-14(23)3/h4-9,11H,10H2,1-3H3,(H,20,21,22)
• InChIKey: DZSQCINHCROGLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-({[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}amino)pyrimidin-5-yl]ethan-1-one
• IUPAC传统名: 1-[4-methyl-2-({[2-(2-methylimidazol-1-yl)phenyl]methyl}amino)pyrimidin-5-yl]ethanone
• 别名: 1-(4-methyl-2-{[2-(2-methyl-1H-imidazol-1-yl)benzyl]amino}pyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.048762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5475328
• LogD (pH = 7.4): 1.3673989
• Log P: 1.5010196
• 摩尔折射率: 104.8581 cm^3
• 极化性: 35.462612 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.63
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5