4-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(5-methylpyridin-3-yl)benzamide

• ChemBase编号: 843749
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: C(=O)(Nc1cc(cnc1)C)c1ccc(CN(Cc2cnc(nc2)N)C)cc1
• Canonical SMILES: CN(Cc1cnc(nc1)N)Cc1ccc(cc1)C(=O)Nc1cncc(c1)C
• InChI: InChI=1S/C20H22N6O/c1-14-7-18(11-22-8-14)25-19(27)17-5-3-15(4-6-17)12-26(2)13-16-9-23-20(21)24-10-16/h3-11H,12-13H2,1-2H3,(H,25,27)(H2,21,23,24)
• InChIKey: ZPFIQNLUHYMUTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(5-methylpyridin-3-yl)benzamide
• IUPAC传统名: 4-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(5-methylpyridin-3-yl)benzamide
• 别名: 4-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]methyl}-N-(5-methylpyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.905535
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.09712893
• LogD (pH = 7.4): 1.6095155
• Log P: 1.9530991
• 摩尔折射率: 108.9418 cm^3
• 极化性: 39.790615 Å^3
• 极化表面积: 97.03 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: 1.62
• LOG S: -3.22
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6