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

• ChemBase编号: 589100
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1CN(C(=O)C)CCC1)C2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)C1CCCN(C1)C(=O)C
• InChI: InChI=1S/C16H22N4O3/c1-10-17-14-9-20(8-13(14)16(23)18(10)3)15(22)12-5-4-6-19(7-12)11(2)21/h12H,4-9H2,1-3H3
• InChIKey: SUPWNLVIXACKBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-acetylpiperidine-3-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-(1-acetylpiperidine-3-carbonyl)-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(1-acetyl-3-piperidinyl)carbonyl]-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): -1.6918244
• LogD (pH = 7.4): -1.6918203
• Log P: -1.6918203
• 摩尔折射率: 85.3212 cm^3
• 极化性: 32.187393 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.21
• LOG S: -2.65
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 1