6-(2-methylpropyl)-4-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 372051
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c2c([nH]c1c1cnccc1)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)c1cccnc1)C
• InChI: InChI=1S/C20H22N6O2/c1-12(2)8-14-9-16(25-20(28)22-14)19(27)26-7-5-15-17(11-26)24-18(23-15)13-4-3-6-21-10-13/h3-4,6,9-10,12H,5,7-8,11H2,1-2H3,(H,23,24)(H,22,25,28)
• InChIKey: KGQOGLKSXNVFMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methylpropyl)-4-[2-(pyridin-3-yl)-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-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-3H-pyrimidin-2-one
• 别名: 6-isobutyl-4-[(2-pyridin-3-yl-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: 9.621303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7226405
• LogD (pH = 7.4): 0.8867215
• Log P: 0.89161617
• 摩尔折射率: 115.7459 cm^3
• 极化性: 40.06203 Å^3
• 极化表面积: 103.34 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: 5
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.7
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 4