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

• ChemBase编号: 658127
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: N1(C(=O)Cc2cc3nc([nH]c3cc2)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C18H19N5O/c1-3-17-19-8-13-9-23(10-16(13)22-17)18(24)7-12-4-5-14-15(6-12)21-11(2)20-14/h4-6,8H,3,7,9-10H2,1-2H3,(H,20,21)
• InChIKey: WZTANLJXZPUWAY-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-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethanone
• 别名: 2-ethyl-6-[(2-methyl-1H-benzimidazol-5-yl)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.677128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9421147
• LogD (pH = 7.4): 1.6756604
• Log P: 1.7060535
• 摩尔折射率: 90.893 cm^3
• 极化性: 35.65186 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.95
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3