2-amino-N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-methylpyrimidine-4-carboxamide

• ChemBase编号: 426428
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)c2nc(nc(c2)C)N)cccn1
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C20H22N6O/c1-14-11-17(25-20(21)24-14)19(27)23-12-16-9-6-10-22-18(16)26(2)13-15-7-4-3-5-8-15/h3-11H,12-13H2,1-2H3,(H,23,27)(H2,21,24,25)
• InChIKey: DIBOUCJYVDZDDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-methylpyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-methylpyrimidine-4-carboxamide
• 别名: 2-amino-N-({2-[benzyl(methyl)amino]-3-pyridinyl}methyl)-6-methyl-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.092562
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7352775
• LogD (pH = 7.4): 2.4012148
• Log P: 2.4249077
• 摩尔折射率: 107.3737 cm^3
• 极化性: 39.230858 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: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.56
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6