1-tert-butyl-3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1H-pyrrole

• ChemBase编号: 792895
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC)C2)cn(cc1)C(C)(C)C
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C17H22N4O/c1-5-15-18-8-13-9-20(11-14(13)19-15)16(22)12-6-7-21(10-12)17(2,3)4/h6-8,10H,5,9,11H2,1-4H3
• InChIKey: JMHHBYWVJXADEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2697067
• LogD (pH = 7.4): 2.2697847
• Log P: 2.2697856
• 摩尔折射率: 86.9515 cm^3
• 极化性: 32.51576 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 0.31
• LOG S: -2.95
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3