5-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-3-propylimidazolidine-2,4-dione

• ChemBase编号: 453665
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: N1(C(=O)NC(C1=O)CC(=O)N1Cc2c([nH]cn2)CC1)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H19N5O3/c1-2-4-19-13(21)10(17-14(19)22)6-12(20)18-5-3-9-11(7-18)16-8-15-9/h8,10H,2-7H2,1H3,(H,15,16)(H,17,22)
• InChIKey: BSECNOSQYGLRNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-3-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-3-propylimidazolidine-2,4-dione
• 别名: 5-[2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]-3-propylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.387907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8924975
• LogD (pH = 7.4): -1.3779027
• Log P: -1.361189
• 摩尔折射率: 77.703 cm^3
• 极化性: 29.676638 Å^3
• 极化表面积: 98.4 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: -1.0
• LOG S: -1.88
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4