1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[methyl(propan-2-yl)amino]ethan-1-one

• ChemBase编号: 734904
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1(C(=O)CN(C(C)C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CN(C(C)C)C
• InChI: InChI=1S/C14H22N4O/c1-5-13-15-6-11-7-18(8-12(11)16-13)14(19)9-17(4)10(2)3/h6,10H,5,7-9H2,1-4H3
• InChIKey: KJFCGDATPJCZDT-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-[methyl(propan-2-yl)amino]ethan-1-one
• IUPAC传统名: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[isopropyl(methyl)amino]ethanone
• 别名: N-[2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-N-methylpropan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5141464
• LogD (pH = 7.4): 0.267456
• Log P: 1.0160908
• 摩尔折射率: 75.4163 cm^3
• 极化性: 28.876797 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 0.35
• LOG S: -2.72
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4