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

• ChemBase编号: 620150
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCc1c(N(C2CCCCC2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cn2c(n1)nccc2)C1CCCCC1
• InChI: InChI=1S/C20H24N6O/c1-25(16-8-3-2-4-9-16)18-15(7-5-10-21-18)13-23-19(27)17-14-26-12-6-11-22-20(26)24-17/h5-7,10-12,14,16H,2-4,8-9,13H2,1H3,(H,23,27)
• InChIKey: UKZQPBYLYUWRNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.375328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5780559
• LogD (pH = 7.4): 2.2516232
• Log P: 2.276034
• 摩尔折射率: 106.6047 cm^3
• 极化性: 39.089214 Å^3
• 极化表面积: 75.42 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.25
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5