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

• ChemBase编号: 794440
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C(c1n[nH]c(=O)c2c1cccc2)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H19N5O2/c1-11(16-12-6-2-3-7-13(12)18(25)22-21-16)17(24)20-15-10-19-14-8-4-5-9-23(14)15/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,20,24)(H,22,25)
• InChIKey: SBDCOIHKSTVOJX-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-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: 2-(4-oxo-3,4-dihydrophthalazin-1-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.042798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0162807
• LogD (pH = 7.4): 1.6634614
• Log P: 1.6936841
• 摩尔折射率: 94.234 cm^3
• 极化性: 34.628456 Å^3
• 极化表面积: 88.38 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: 1.26
• LOG S: -2.74
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 3