5-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-ethylpiperidin-2-one

• ChemBase编号: 858443
• 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)CC1)CC)C2)C)C
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H22N4O3/c1-4-19-7-11(5-6-14(19)21)15(22)20-8-12-13(9-20)17-10(2)18(3)16(12)23/h11H,4-9H2,1-3H3
• InChIKey: BYGXFBXBOBDYNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-ethylpiperidin-2-one
• IUPAC传统名: 5-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-ethylpiperidin-2-one
• 别名: 6-[(1-ethyl-6-oxo-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): -1.513811
• LogD (pH = 7.4): -1.5138068
• Log P: -1.5138068
• 摩尔折射率: 85.4241 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.11
• LOG S: -2.74
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2