8-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 734154
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c12[nH]c3c(c2cccc1C(=O)N1Cc2c(nc(nc2)CC)C1)CCCC3
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cccc2c1[nH]c1c2CCCC1
• InChI: InChI=1S/C21H22N4O/c1-2-19-22-10-13-11-25(12-18(13)23-19)21(26)16-8-5-7-15-14-6-3-4-9-17(14)24-20(15)16/h5,7-8,10,24H,2-4,6,9,11-12H2,1H3
• InChIKey: GAACMAVKTRTUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-6,7,8,9-tetrahydro-5H-carbazole
• 别名: 8-[(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-2,3,4,9-tetrahydro-1H-carbazole

理论计算性质

JChem

• Acid pKa: 15.779956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3135436
• LogD (pH = 7.4): 3.3136218
• Log P: 3.3136227
• 摩尔折射率: 102.0906 cm^3
• 极化性: 39.211296 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.7
• LOG S: -3.18
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2