6-chloro-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 361395
• 分子式: C18H20ClN7O
• 平均质量: 385.8507
• 单一同位素质量: 385.14178598
• SMILES: c12nc(cn1cc(cn2)Cl)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cn2c(n1)ncc(c2)Cl
• InChI: InChI=1S/C18H20ClN7O/c1-24-5-7-25(8-6-24)16-13(3-2-4-20-16)9-21-17(27)15-12-26-11-14(19)10-22-18(26)23-15/h2-4,10-12H,5-9H2,1H3,(H,21,27)
• InChIKey: QCKZHJVGVUCOTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: 6-chloro-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: 6-chloro-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.367163
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0675324
• LogD (pH = 7.4): 0.6187757
• Log P: 0.9279279
• 摩尔折射率: 106.4454 cm^3
• 极化性: 38.86613 Å^3
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.01
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 4