1-methyl-4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}imidazolidin-2-one

• ChemBase编号: 523055
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C1NC(=O)N(C1)C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)C1NC(=O)N(C1)C
• InChI: InChI=1S/C17H19N5O2/c1-21-9-14(20-17(21)24)16(23)22-8-7-12-13(10-22)19-15(18-12)11-5-3-2-4-6-11/h2-6,14H,7-10H2,1H3,(H,18,19)(H,20,24)
• InChIKey: HFGSFYQBTONZNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}imidazolidin-2-one
• IUPAC传统名: 1-methyl-4-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}imidazolidin-2-one
• 别名: 1-methyl-4-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.729377
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3262586
• LogD (pH = 7.4): -0.094572976
• Log P: -0.0905481
• 摩尔折射率: 98.7535 cm^3
• 极化性: 34.240726 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.21
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2