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

• ChemBase编号: 735806
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)c1ccc(N2CCCCC2)cc1)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C20H24N4O2/c1-14-21-18-13-24(12-17(18)20(26)22(14)2)19(25)15-6-8-16(9-7-15)23-10-4-3-5-11-23/h6-9H,3-5,10-13H2,1-2H3
• InChIKey: SHGJQXJIBROLJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[4-(piperidin-1-yl)benzoyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-[4-(piperidin-1-yl)benzoyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-(4-piperidin-1-ylbenzoyl)-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): 1.2368815
• LogD (pH = 7.4): 1.2511516
• Log P: 1.2513366
• 摩尔折射率: 102.7188 cm^3
• 极化性: 37.75329 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.07
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2