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

• ChemBase编号: 780830
• 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)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H18N6O/c25-17(23-16-12-19-15-8-4-5-9-24(15)16)13-10-20-18(21-11-13)22-14-6-2-1-3-7-14/h1-3,6-7,10-12H,4-5,8-9H2,(H,23,25)(H,20,21,22)
• InChIKey: DLVHZDJNASDGBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.26735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5855645
• LogD (pH = 7.4): 2.220971
• Log P: 2.2494655
• 摩尔折射率: 95.7298 cm^3
• 极化性: 35.186256 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: 1.51
• LOG S: -2.93
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4