5-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 469122
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1Cc2nc([nH]c2CC1)c1ccccc1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C(C)C)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-12(2)17-21-10-14(19(26)24-17)20(27)25-9-8-15-16(11-25)23-18(22-15)13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,22,23)(H,21,24,26)
• InChIKey: WBTPAPXVEYQVRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.951588
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1697663
• LogD (pH = 7.4): 1.3908771
• Log P: 1.4055241
• 摩尔折射率: 111.6853 cm^3
• 极化性: 39.10574 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.55
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3