4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 533735
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N1CCn2c(C1)cnc2)C
• InChI: InChI=1S/C15H19N5O2/c1-10(2)5-11-6-13(18-15(22)17-11)14(21)19-3-4-20-9-16-7-12(20)8-19/h6-7,9-10H,3-5,8H2,1-2H3,(H,17,18,22)
• InChIKey: RCJKEUYEPPZWKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-6-(2-methylpropyl)-1H-pyrimidin-2-one
• 别名: 4-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-6-isobutylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.628051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22911902
• LogD (pH = 7.4): 0.20993367
• Log P: 0.24401052
• 摩尔折射率: 82.8311 cm^3
• 极化性: 30.724405 Å^3
• 极化表面积: 79.59 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: 1
• Log P: -0.44
• LOG S: -2.33
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3