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

• ChemBase编号: 469518
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(=O)CCc2cnccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C18H22N4O/c1-13(2)8-17-20-10-15-11-22(12-16(15)21-17)18(23)6-5-14-4-3-7-19-9-14/h3-4,7,9-10,13H,5-6,8,11-12H2,1-2H3
• InChIKey: CIYZTKRAAXMXNC-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]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 2-isobutyl-6-(3-pyridin-3-ylpropanoyl)-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): 1.9934946
• LogD (pH = 7.4): 2.0848756
• Log P: 2.086208
• 摩尔折射率: 89.1355 cm^3
• 极化性: 34.201138 Å^3
• 极化表面积: 58.98 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: 0.99
• LOG S: -1.01
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5