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

• ChemBase编号: 653696
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(C(=O)c2cc3c4c([nH]c3cc2)CCCC4)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C21H22N4O/c1-2-20-22-10-14-11-25(12-19(14)24-20)21(26)13-7-8-18-16(9-13)15-5-3-4-6-17(15)23-18/h7-10,23H,2-6,11-12H2,1H3
• InChIKey: XDXJZWVIPUDAKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 3-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-6,7,8,9-tetrahydro-5H-carbazole
• 别名: 6-[(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: 16.821423
• 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: 39.207077 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