N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 780584
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)c2cnc(nc2)c2ncccc2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H23N7O/c1-27-9-11-28(12-10-27)20-16(5-4-8-23-20)13-26-21(29)17-14-24-19(25-15-17)18-6-2-3-7-22-18/h2-8,14-15H,9-13H2,1H3,(H,26,29)
• InChIKey: HTNOSINUXJGGOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.910467
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.28916025
• LogD (pH = 7.4): 1.4036232
• Log P: 1.7128627
• 摩尔折射率: 122.8275 cm^3
• 极化性: 42.44304 Å^3
• 极化表面积: 87.14 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: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.58
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 5