2-amino-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 834345
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H18N6O/c19-18-21-10-13(16(23-18)12-6-2-1-3-7-12)17(25)22-15-11-20-14-8-4-5-9-24(14)15/h1-3,6-7,10-11H,4-5,8-9H2,(H,22,25)(H2,19,21,23)
• InChIKey: CFNZCIWLRLMPGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.670938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3491747
• LogD (pH = 7.4): 1.9852449
• Log P: 2.0136895
• 摩尔折射率: 96.7082 cm^3
• 极化性: 36.537094 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.94
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 3