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

• ChemBase编号: 459907
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC)C2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C18H17N5O/c1-2-15-19-8-13-9-23(10-14(13)22-15)18(24)17-16(20-11-21-17)12-6-4-3-5-7-12/h3-8,11H,2,9-10H2,1H3,(H,20,21)
• InChIKey: RPOIRMOELBPKMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.115725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8052645
• LogD (pH = 7.4): 1.8279186
• Log P: 1.8289837
• 摩尔折射率: 91.0869 cm^3
• 极化性: 35.293026 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: 1.05
• LOG S: -2.43
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3