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

• ChemBase编号: 509373
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1CN(C(=O)COC)CCC1)C2)C)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C17H24N4O4/c1-11-18-14-9-21(8-13(14)17(24)19(11)2)16(23)12-5-4-6-20(7-12)15(22)10-25-3/h12H,4-10H2,1-3H3
• InChIKey: GONSYSGGXMAPPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2-methoxyacetyl)piperidine-3-carbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[1-(2-methoxyacetyl)piperidine-3-carbonyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-{[1-(methoxyacetyl)-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

• Acid pKa: 19.830074
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8659447
• LogD (pH = 7.4): -1.8659419
• Log P: -1.8659418
• 摩尔折射率: 91.7746 cm^3
• 极化性: 34.75009 Å^3
• 极化表面积: 82.52 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: 5
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.73
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 3