2,3-dimethyl-6-(1-propanoylpiperidine-3-carbonyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 492493
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1CN(C(=O)CC)CCC1)C2)C)C
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C17H24N4O3/c1-4-15(22)20-7-5-6-12(8-20)16(23)21-9-13-14(10-21)18-11(2)19(3)17(13)24/h12H,4-10H2,1-3H3
• InChIKey: HGWQLZBYIHQTPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-(1-propanoylpiperidine-3-carbonyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-(1-propanoylpiperidine-3-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-[(1-propionyl-3-piperidinyl)carbonyl]-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): -0.9912879
• LogD (pH = 7.4): -0.99128443
• Log P: -0.99128443
• 摩尔折射率: 89.9481 cm^3
• 极化性: 34.018707 Å^3
• 极化表面积: 73.29 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: 0.32
• LOG S: -3.21
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2