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

• ChemBase编号: 652684
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C14H18N6O/c1-3-12-15-6-10-7-20(8-11(10)17-12)14(21)5-4-13-16-9(2)18-19-13/h6H,3-5,7-8H2,1-2H3,(H,16,18,19)
• InChIKey: GDIFGRMHSKBXOM-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-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 2-ethyl-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70917493
• LogD (pH = 7.4): 0.7022756
• Log P: 0.71004826
• 摩尔折射率: 79.0541 cm^3
• 极化性: 29.148077 Å^3
• 极化表面积: 87.66 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: 1
• Log P: -1.01
• LOG S: -1.74
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4