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

• ChemBase编号: 787572
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)Cc1ccc(N2C(=O)NCC2)cc1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C18H21N5O2/c24-17(21-16-12-20-15-3-1-2-9-23(15)16)11-13-4-6-14(7-5-13)22-10-8-19-18(22)25/h4-7,12H,1-3,8-11H2,(H,19,25)(H,21,24)
• InChIKey: ADSJNYZVOAAHIN-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-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• 别名: 2-[4-(2-oxoimidazolidin-1-yl)phenyl]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.700968
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17531788
• LogD (pH = 7.4): 0.82440525
• Log P: 0.85481143
• 摩尔折射率: 94.268 cm^3
• 极化性: 35.246292 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.04
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4