1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1H-pyrrol-1-yl)pentan-1-one

• ChemBase编号: 785906
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1(C(=O)C(n2cccc2)CCC)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCCC(C(=O)N1Cc2c(C1)cnc(n2)CC)n1cccc1
• InChI: InChI=1S/C17H22N4O/c1-3-7-15(20-8-5-6-9-20)17(22)21-11-13-10-18-16(4-2)19-14(13)12-21/h5-6,8-10,15H,3-4,7,11-12H2,1-2H3
• InChIKey: XNXQYYOSKNEQLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1H-pyrrol-1-yl)pentan-1-one
• IUPAC传统名: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(pyrrol-1-yl)pentan-1-one
• 别名: 2-ethyl-6-[2-(1H-pyrrol-1-yl)pentanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.747025
• LogD (pH = 7.4): 2.7471035
• Log P: 2.7471046
• 摩尔折射率: 85.5932 cm^3
• 极化性: 32.808357 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.9
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5