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

• ChemBase编号: 847368
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: C1(=O)N(c2c(C(=O)Nc3n4c(nc3)CCCC4)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H19N5O3/c24-16-8-10-22(18(26)21-16)13-6-2-1-5-12(13)17(25)20-15-11-19-14-7-3-4-9-23(14)15/h1-2,5-6,11H,3-4,7-10H2,(H,20,25)(H,21,24,26)
• InChIKey: ULFUPNPIMMBIQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide
• 别名: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.121323
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08462616
• LogD (pH = 7.4): 0.72079504
• Log P: 0.749445
• 摩尔折射率: 94.9951 cm^3
• 极化性: 35.337368 Å^3
• 极化表面积: 96.33 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: -0.93
• LOG S: -2.29
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 3