N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 707975
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1c(C)nc2n1cccn2)CC
• InChI: InChI=1S/C18H22N6O/c1-4-23(5-2)16-14(8-6-9-19-16)12-21-17(25)15-13(3)22-18-20-10-7-11-24(15)18/h6-11H,4-5,12H2,1-3H3,(H,21,25)
• InChIKey: PZERUNCWIZWEME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.730179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15401793
• LogD (pH = 7.4): 0.8311848
• Log P: 0.8559005
• 摩尔折射率: 99.9287 cm^3
• 极化性: 36.059803 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.04
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 3