5-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 664362
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12c(=O)n(c(nc1CN(C2)C1Cc2c(nn(c2CC1)CC)C(=O)O)C)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1Cc2c(C1)c(=O)n(c(n2)C)C)C(=O)O
• InChI: InChI=1S/C18H23N5O3/c1-4-23-15-6-5-11(7-12(15)16(20-23)18(25)26)22-8-13-14(9-22)19-10(2)21(3)17(13)24/h11H,4-9H2,1-3H3,(H,25,26)
• InChIKey: MABRMNUFCFZIQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9227974
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3688571
• LogD (pH = 7.4): -2.4272168
• Log P: -2.3700008
• 摩尔折射率: 108.7226 cm^3
• 极化性: 36.11822 Å^3
• 极化表面积: 91.03 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: 1
• Log P: 0.89
• LOG S: -2.57
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3