2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 354079
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)Cc1c(nc(nc1C)N)C
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C15H20N6O/c1-9-11(10(2)19-15(16)18-9)7-14(22)20-13-8-17-12-5-3-4-6-21(12)13/h8H,3-7H2,1-2H3,(H,20,22)(H2,16,18,19)
• InChIKey: BBOIEFDCFLAGMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.19047172
• Log P: 0.22351946
• 摩尔折射率: 85.1784 cm^3
• 极化性: 31.004734 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.703054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.627045

Provided by Chembridge

• Log P: 0.28
• LOG S: -2.94
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2