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

• ChemBase编号: 379984
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C19H23N7O/c1-14-16(26-8-4-7-21-19(26)23-14)18(27)22-13-15-5-3-6-20-17(15)25-11-9-24(2)10-12-25/h3-8H,9-13H2,1-2H3,(H,22,27)
• InChIKey: JVGWXSLIUUOMHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.72963
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0061283
• LogD (pH = 7.4): -0.31974894
• Log P: -0.010595787
• 摩尔折射率: 106.4816 cm^3
• 极化性: 38.70322 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: 0.68
• LOG S: -2.44
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 4