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

• ChemBase编号: 450605
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c12c(=O)n(c(nc1CN(C2)C1CCN(c2nc(nc(c2)CC)C)CC1)C)C
• Canonical SMILES: CCc1nc(C)nc(c1)N1CCC(CC1)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C20H28N6O/c1-5-15-10-19(22-13(2)21-15)25-8-6-16(7-9-25)26-11-17-18(12-26)23-14(3)24(4)20(17)27/h10,16H,5-9,11-12H2,1-4H3
• InChIKey: MVBCKNHPHSRUQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2860606
• LogD (pH = 7.4): 0.7250136
• Log P: 1.5277126
• 摩尔折射率: 107.9767 cm^3
• 极化性: 40.023304 Å^3
• 极化表面积: 64.93 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: 1.9
• LOG S: -3.51
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3