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

• ChemBase编号: 631585
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cccc(c1)c1[nH]ccn1
• InChI: InChI=1S/C18H17N5O/c1-2-16-21-9-14-10-23(11-15(14)22-16)18(24)13-5-3-4-12(8-13)17-19-6-7-20-17/h3-9H,2,10-11H2,1H3,(H,19,20)
• InChIKey: LOCCNXABODGTQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.624044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2936252
• LogD (pH = 7.4): 1.9614053
• Log P: 1.9904946
• 摩尔折射率: 101.5468 cm^3
• 极化性: 34.59547 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: 0.02
• LOG S: -2.86
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3