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

• ChemBase编号: 430204
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C(N1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)C(C(=O)Nc1cnc2n1CCCC2)C
• InChI: InChI=1S/C15H25N5O/c1-12(19-9-7-18(2)8-10-19)15(21)17-14-11-16-13-5-3-4-6-20(13)14/h11-12H,3-10H2,1-2H3,(H,17,21)
• InChIKey: VJFDAUYCZZBGBG-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-methylpiperazin-1-yl)propanamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(4-methylpiperazin-1-yl)propanamide
• 别名: 2-(4-methylpiperazin-1-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.351785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.247207
• LogD (pH = 7.4): 0.06770711
• Log P: 0.5074719
• 摩尔折射率: 83.9358 cm^3
• 极化性: 31.880693 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 0.5
• LOG S: -1.75
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3