5-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 530800
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1Cc2n(nc(c2)C(=O)O)CCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C(C)C)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C16H19N5O4/c1-9(2)13-17-7-11(14(22)18-13)15(23)20-4-3-5-21-10(8-20)6-12(19-21)16(24)25/h6-7,9H,3-5,8H2,1-2H3,(H,24,25)(H,17,18,22)
• InChIKey: PSBRVAWOZBIUTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-(2-isopropyl-4-oxo-3H-pyrimidine-5-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[(2-isopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1653223
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3444836
• LogD (pH = 7.4): -3.495824
• Log P: -0.033706892
• 摩尔折射率: 99.4151 cm^3
• 极化性: 33.154938 Å^3
• 极化表面积: 116.89 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: 6
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.69
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 3