1-(azepan-1-yl)-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]butane-1,4-dione

• ChemBase编号: 345879
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC(=O)N2CCCCCC2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CCC(=O)N1CCCCCC1)C
• InChI: InChI=1S/C20H30N4O2/c1-15(2)11-18-21-12-16-13-24(14-17(16)22-18)20(26)8-7-19(25)23-9-5-3-4-6-10-23/h12,15H,3-11,13-14H2,1-2H3
• InChIKey: MJZDTUGBSLSBFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]butane-1,4-dione
• IUPAC传统名: 1-(azepan-1-yl)-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]butane-1,4-dione
• 别名: 6-(4-azepan-1-yl-4-oxobutanoyl)-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7836002
• LogD (pH = 7.4): 1.7836668
• Log P: 1.7836677
• 摩尔折射率: 101.2214 cm^3
• 极化性: 38.88731 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.21
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5