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

• ChemBase编号: 746134
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)c1ccc(n2nc(cc2C)C)cc1)C)C
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C20H21N5O2/c1-12-9-13(2)25(22-12)16-7-5-15(6-8-16)19(26)24-10-17-18(11-24)21-14(3)23(4)20(17)27/h5-9H,10-11H2,1-4H3
• InChIKey: KRZMRHDULRETFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7083602
• LogD (pH = 7.4): 0.70966
• Log P: 0.70967656
• 摩尔折射率: 104.2511 cm^3
• 极化性: 38.73517 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.93
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 2