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

• ChemBase编号: 851538
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H19N5O2/c1-14-6-3-7-15(2)18(14)28-20-16(8-4-9-22-20)12-24-19(27)17-13-26-11-5-10-23-21(26)25-17/h3-11,13H,12H2,1-2H3,(H,24,27)
• InChIKey: YVIACNKAIWWMJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.284497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.895773
• LogD (pH = 7.4): 2.8958488
• Log P: 2.8958497
• 摩尔折射率: 107.4851 cm^3
• 极化性: 39.64751 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.18
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5