N,N-dimethyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]aniline

• ChemBase编号: 755066
• 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)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1ccccc1N(C)C)C
• InChI: InChI=1S/C19H24N4O/c1-13(2)9-18-20-10-14-11-23(12-16(14)21-18)19(24)15-7-5-6-8-17(15)22(3)4/h5-8,10,13H,9,11-12H2,1-4H3
• InChIKey: IMKWUGJRRFEXJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]aniline
• 别名: 2-[(2-isobutyl-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): 3.025258
• LogD (pH = 7.4): 3.0256474
• Log P: 3.0256524
• 摩尔折射率: 97.0686 cm^3
• 极化性: 36.02312 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.32
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4