1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 841377
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(C(=O)C(N2CCCC2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C(N1CCCC1)C)C
• InChI: InChI=1S/C17H26N4O/c1-12(2)8-16-18-9-14-10-21(11-15(14)19-16)17(22)13(3)20-6-4-5-7-20/h9,12-13H,4-8,10-11H2,1-3H3
• InChIKey: QTDSLUKXIQPRRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-isobutyl-6-(2-pyrrolidin-1-ylpropanoyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Log P: 1.8835515
• 摩尔折射率: 87.4334 cm^3
• 极化性: 33.67149 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5310713
• LogD (pH = 7.4): 1.2342594

Provided by Chembridge

• Log P: 1.4
• LOG S: -2.6
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0