4-(2,4-dioxoimidazolidin-1-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)benzamide

• ChemBase编号: 687535
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCc2nc3n(c2)cc(cc3)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H17N5O3/c1-12-2-7-16-21-14(10-23(16)9-12)8-20-18(26)13-3-5-15(6-4-13)24-11-17(25)22-19(24)27/h2-7,9-10H,8,11H2,1H3,(H,20,26)(H,22,25,27)
• InChIKey: WWILQGHBJKBLCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.065123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.126713
• LogD (pH = 7.4): 0.5749511
• Log P: 0.6114004
• 摩尔折射率: 98.7055 cm^3
• 极化性: 36.55818 Å^3
• 极化表面积: 95.81 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: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.63
• 极化表面积: 95.81 Å^2
• 可自由旋转的化学键: 4