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

• ChemBase编号: 639203
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)CC(N2CCOCC2)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CC(N1CCOCC1)C
• InChI: InChI=1S/C16H24N4O2/c1-3-15-17-9-13-10-20(11-14(13)18-15)16(21)8-12(2)19-4-6-22-7-5-19/h9,12H,3-8,10-11H2,1-2H3
• InChIKey: IUUKTLUWAJBCJA-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}-3-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(morpholin-4-yl)butan-1-one
• 别名: 2-ethyl-6-(3-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): -1.2235109
• LogD (pH = 7.4): 0.31640485
• Log P: 0.56449556
• 摩尔折射率: 84.4416 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: -0.51
• LOG S: -2.29
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4