5-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 574326
• 分子式: C17H14ClN5O3
• 平均质量: 371.77776
• 单一同位素质量: 371.07851701
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1Cc2nc([nH]c2CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H14ClN5O3/c18-10-3-1-9(2-4-10)14-20-12-5-6-23(8-13(12)21-14)16(25)11-7-19-17(26)22-15(11)24/h1-4,7H,5-6,8H2,(H,20,21)(H2,19,22,24,26)
• InChIKey: TWGZNNJWVLGYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[2-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.973036
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.18440647
• LogD (pH = 7.4): 0.40451792
• Log P: 0.41983968
• 摩尔折射率: 103.9083 cm^3
• 极化性: 36.013084 Å^3
• 极化表面积: 107.19 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: 4
• 质子供体: 3
• Log P: 0.4
• LOG S: -2.25
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 2