2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 540858
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(c(nc(nc1C)N)C)CC(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H27N7O/c1-13-16(14(2)24-19(20)23-13)11-17(27)22-12-15-5-4-6-21-18(15)26-9-7-25(3)8-10-26/h4-6H,7-12H2,1-3H3,(H,22,27)(H2,20,23,24)
• InChIKey: NYZNQWBYPMPAHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.14205
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.893416
• LogD (pH = 7.4): -0.038569182
• Log P: 0.27323925
• 摩尔折射率: 107.8261 cm^3
• 极化性: 39.781063 Å^3
• 极化表面积: 100.27 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: 5
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.79
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 5