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

• ChemBase编号: 730979
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C(n1nccc1)CC)C2)C)C
• Canonical SMILES: CCC(C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C)n1cccn1
• InChI: InChI=1S/C15H19N5O2/c1-4-13(20-7-5-6-16-20)15(22)19-8-11-12(9-19)17-10(2)18(3)14(11)21/h5-7,13H,4,8-9H2,1-3H3
• InChIKey: HNVGPVWVFCDGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[2-(1H-pyrazol-1-yl)butanoyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-[2-(pyrazol-1-yl)butanoyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-[2-(1H-pyrazol-1-yl)butanoyl]-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): -0.36763334
• LogD (pH = 7.4): -0.3675277
• Log P: -0.36752632
• 摩尔折射率: 92.8979 cm^3
• 极化性: 30.721565 Å^3
• 极化表面积: 70.8 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: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.07
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3