2-amino-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 763011
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)c2nc(nc(c2)C(C)C)N)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C19H27N7O/c1-13(2)15-11-16(24-19(20)23-15)18(27)22-12-14-5-4-6-21-17(14)26-9-7-25(3)8-10-26/h4-6,11,13H,7-10,12H2,1-3H3,(H,22,27)(H2,20,23,24)
• InChIKey: FNIXOGBLELRIRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-isopropyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrimidine-4-carboxamide
• 别名: 2-amino-6-isopropyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.059114
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.20488001
• LogD (pH = 7.4): 1.4819176
• Log P: 1.7910762
• 摩尔折射率: 108.0126 cm^3
• 极化性: 39.652782 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: 1.64
• LOG S: -3.29
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 5