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

• ChemBase编号: 470947
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: N1(C(=O)C(Cn2ncnc2)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(Cn1ncnc1)C
• InChI: InChI=1S/C14H18N6O/c1-3-13-16-4-11-6-19(7-12(11)18-13)14(21)10(2)5-20-9-15-8-17-20/h4,8-10H,3,5-7H2,1-2H3
• InChIKey: MEMAQKZNEHQJRH-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-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 2-ethyl-6-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]-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): 0.36363235
• LogD (pH = 7.4): 0.36395305
• Log P: 0.36395714
• 摩尔折射率: 89.6702 cm^3
• 极化性: 29.224949 Å^3
• 极化表面积: 76.8 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: -1.04
• LOG S: -1.71
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4