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

• ChemBase编号: 840832
• 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(Nc1cc(OC)ccc1)CC
• Canonical SMILES: CCC(C(=O)Nc1cnc2n1CCCC2)Nc1cccc(c1)OC
• InChI: InChI=1S/C18H24N4O2/c1-3-15(20-13-7-6-8-14(11-13)24-2)18(23)21-17-12-19-16-9-4-5-10-22(16)17/h6-8,11-12,15,20H,3-5,9-10H2,1-2H3,(H,21,23)
• InChIKey: HYDSOHKLKDMIGO-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-[(3-methoxyphenyl)amino]butanamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-[(3-methoxyphenyl)amino]butanamide
• 别名: 2-[(3-methoxyphenyl)amino]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.33553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6082093
• LogD (pH = 7.4): 2.2515159
• Log P: 2.2810578
• 摩尔折射率: 95.1366 cm^3
• 极化性: 35.44384 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.26
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6