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

• ChemBase编号: 639249
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(C(=O)CCC(N2CCCC2)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CCC(N1CCCC1)C
• InChI: InChI=1S/C17H26N4O/c1-3-16-18-10-14-11-21(12-15(14)19-16)17(22)7-6-13(2)20-8-4-5-9-20/h10,13H,3-9,11-12H2,1-2H3
• InChIKey: UTFMQHDDGPYWPH-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}-4-(pyrrolidin-1-yl)pentan-1-one
• IUPAC传统名: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(pyrrolidin-1-yl)pentan-1-one
• 别名: 2-ethyl-6-(4-pyrrolidin-1-ylpentanoyl)-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): -2.0482922
• LogD (pH = 7.4): -0.867764
• Log P: 1.5064601
• 摩尔折射率: 87.6631 cm^3
• 极化性: 33.67166 Å^3
• 极化表面积: 49.33 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: 0.79
• LOG S: -2.08
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5