2,3-dimethyl-6-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 333702
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c12c(=O)n(c(nc1CN(C2)Cc1oc(c2n[nH]cc2)cc1)C)C
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)n1C)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C16H17N5O2/c1-10-18-14-9-21(8-12(14)16(22)20(10)2)7-11-3-4-15(23-11)13-5-6-17-19-13/h3-6H,7-9H2,1-2H3,(H,17,19)
• InChIKey: FCOOHJDFWLDPCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 13.207261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62206876
• LogD (pH = 7.4): 0.21953838
• Log P: 0.25383836
• 摩尔折射率: 86.5391 cm^3
• 极化性: 33.299347 Å^3
• 极化表面积: 77.73 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: 1.24
• LOG S: -2.53
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 3