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

• ChemBase编号: 771170
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C(Nc1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)NC(C(=O)Nc1cnc2n1CCCC2)(C)C
• InChI: InChI=1S/C18H24N4O2/c1-18(2,21-13-7-9-14(24-3)10-8-13)17(23)20-16-12-19-15-6-4-5-11-22(15)16/h7-10,12,21H,4-6,11H2,1-3H3,(H,20,23)
• InChIKey: UZCRERLKOLXDSH-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-[(4-methoxyphenyl)amino]-2-methylpropanamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-[(4-methoxyphenyl)amino]-2-methylpropanamide
• 别名: N~2~-(4-methoxyphenyl)-2-methyl-N~1~-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)alaninamide

理论计算性质

JChem

• Acid pKa: 13.273449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5169474
• LogD (pH = 7.4): 2.1618958
• Log P: 2.1913013
• 摩尔折射率: 95.3259 cm^3
• 极化性: 35.442562 Å^3
• 极化表面积: 68.18 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: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.18
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5