2-(2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)-1-methyl-1H-imidazole

• ChemBase编号: 781857
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: N1(C(=O)c2c(c3n(ccn3)C)cccc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C19H19N5O/c1-3-17-21-10-13-11-24(12-16(13)22-17)19(25)15-7-5-4-6-14(15)18-20-8-9-23(18)2/h4-10H,3,11-12H2,1-2H3
• InChIKey: FQDPECRURGFHNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)-1-methyl-1H-imidazole
• IUPAC传统名: 2-(2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)-1-methylimidazole
• 别名: 2-ethyl-6-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7153907
• LogD (pH = 7.4): 2.2117965
• Log P: 2.2260816
• 摩尔折射率: 106.4435 cm^3
• 极化性: 36.36129 Å^3
• 极化表面积: 63.91 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: 0
• Log P: -1.18
• LOG S: -1.93
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3