3-({2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)benzoic acid

• ChemBase编号: 313473
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c12c(=O)n(c(nc1CN(C2)Cc1cc(C(=O)O)ccc1)C)C
• Canonical SMILES: OC(=O)c1cccc(c1)CN1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H17N3O3/c1-10-17-14-9-19(8-13(14)15(20)18(10)2)7-11-4-3-5-12(6-11)16(21)22/h3-6H,7-9H2,1-2H3,(H,21,22)
• InChIKey: VAFIHBNQJJOFIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5397167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7228025
• LogD (pH = 7.4): -2.4787514
• Log P: -1.7053392
• 摩尔折射率: 83.0753 cm^3
• 极化性: 31.004805 Å^3
• 极化表面积: 73.21 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.74
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3