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

• ChemBase编号: 572969
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(n(c2c(c1)c(ccc2)C)C)C(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cc2c(n1C)cccc2C
• InChI: InChI=1S/C19H20N4O/c1-4-18-20-9-13-10-23(11-15(13)21-18)19(24)17-8-14-12(2)6-5-7-16(14)22(17)3/h5-9H,4,10-11H2,1-3H3
• InChIKey: DMZQSOQFBAYPMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,4-dimethyl-1H-indole
• IUPAC传统名: 2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,4-dimethylindole
• 别名: 6-[(1,4-dimethyl-1H-indol-2-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): 2.825219
• LogD (pH = 7.4): 2.8252974
• Log P: 2.8252983
• 摩尔折射率: 94.3923 cm^3
• 极化性: 36.258957 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.96
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2