4-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(4,6-dimethylpyridin-2-yl)benzamide

• ChemBase编号: 519539
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: N(c1nc(cc(c1)C)C)C(=O)c1ccc(CN(Cc2cnc(nc2)N)C)cc1
• Canonical SMILES: CN(Cc1cnc(nc1)N)Cc1ccc(cc1)C(=O)Nc1cc(C)cc(n1)C
• InChI: InChI=1S/C21H24N6O/c1-14-8-15(2)25-19(9-14)26-20(28)18-6-4-16(5-7-18)12-27(3)13-17-10-23-21(22)24-11-17/h4-11H,12-13H2,1-3H3,(H2,22,23,24)(H,25,26,28)
• InChIKey: SKZNHDJNFVUYNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(4,6-dimethylpyridin-2-yl)benzamide
• IUPAC传统名: 4-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(4,6-dimethylpyridin-2-yl)benzamide
• 别名: 4-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]methyl}-N-(4,6-dimethylpyridin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.153967
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.68870234
• LogD (pH = 7.4): 2.3377347
• Log P: 2.678927
• 摩尔折射率: 113.8468 cm^3
• 极化性: 41.55692 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: 2.12
• LOG S: -3.75
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6