2-(ethylamino)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pyrimidine-5-carboxamide

• ChemBase编号: 785577
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H18N6O/c1-2-15-14-17-7-10(8-18-14)13(21)19-12-9-16-11-5-3-4-6-20(11)12/h7-9H,2-6H2,1H3,(H,19,21)(H,15,17,18)
• InChIKey: ZUEFRGZFUSTWNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.729169
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.024845386
• LogD (pH = 7.4): 0.61064655
• Log P: 0.63912576
• 摩尔折射率: 82.186 cm^3
• 极化性: 29.304123 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -2.89
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4