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

• ChemBase编号: 765700
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12c(=O)n(c(nc1CN(C2)C1Cc2c(nn(c2CC1)CCC)C(=O)O)C)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1Cc2c(C1)c(=O)n(c(n2)C)C)C(=O)O
• InChI: InChI=1S/C19H25N5O3/c1-4-7-24-16-6-5-12(8-13(16)17(21-24)19(26)27)23-9-14-15(10-23)20-11(2)22(3)18(14)25/h12H,4-10H2,1-3H3,(H,26,27)
• InChIKey: CJDWZCWDMWVFJM-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-propyl-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-propyl-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-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9227672
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8463342
• LogD (pH = 7.4): -1.9047133
• Log P: -1.8474786
• 摩尔折射率: 113.2466 cm^3
• 极化性: 37.950047 Å^3
• 极化表面积: 91.03 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: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.12
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4