2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-N,N-dimethylaniline

• ChemBase编号: 354385
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(=O)c2c(N(C)C)cccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CN(c1ccccc1C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C19H24N4O/c1-19(2,3)18-20-10-13-11-23(12-15(13)21-18)17(24)14-8-6-7-9-16(14)22(4)5/h6-10H,11-12H2,1-5H3
• InChIKey: KEWUTBZSYMDICE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.423695
• LogD (pH = 7.4): 3.4240534
• Log P: 3.424058
• 摩尔折射率: 96.9945 cm^3
• 极化性: 36.02245 Å^3
• 极化表面积: 49.33 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: 0.7
• LOG S: -2.16
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3