6-(2-methylpropyl)-4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 825187
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1nc(=O)[nH]c(c1)CC(C)C)C2
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)C
• InChI: InChI=1S/C21H23N5O2/c1-13(2)10-15-11-17(25-21(28)22-15)20(27)26-9-8-16-18(12-26)24-19(23-16)14-6-4-3-5-7-14/h3-7,11,13H,8-10,12H2,1-2H3,(H,23,24)(H,22,25,28)
• InChIKey: FOLQGBFONOSWOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methylpropyl)-4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-(2-methylpropyl)-6-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-3H-pyrimidin-2-one
• 别名: 6-isobutyl-4-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.624464
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8736466
• LogD (pH = 7.4): 2.1029966
• Log P: 2.1092887
• 摩尔折射率: 117.9028 cm^3
• 极化性: 40.946236 Å^3
• 极化表面积: 90.45 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: 1.94
• LOG S: -3.61
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4