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

• ChemBase编号: 551206
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)C(N2CCOCC2)CC)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(N1CCOCC1)CC
• InChI: InChI=1S/C16H24N4O2/c1-3-14(19-5-7-22-8-6-19)16(21)20-10-12-9-17-15(4-2)18-13(12)11-20/h9,14H,3-8,10-11H2,1-2H3
• InChIKey: IISYNQUWDCNFRU-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-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(morpholin-4-yl)butan-1-one
• 别名: 2-ethyl-6-(2-morpholin-4-ylbutanoyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4015308
• LogD (pH = 7.4): 0.96589047
• Log P: 0.9809255
• 摩尔折射率: 84.3413 cm^3
• 极化性: 32.535923 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.3
• LOG S: -2.99
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4