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

• ChemBase编号: 459636
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c12C(C(=O)N3Cc4c(nc(nc4)CC)C3)CCCc2c2c([nH]1)cccc2
• 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/h3-4,6,9-10,16,24H,2,5,7-8,11-12H2,1H3
• InChIKey: LOZXRSNGLCQWKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{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}-2,3,4,9-tetrahydro-1H-carbazole
• 别名: 1-[(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: 16.666052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1525862
• LogD (pH = 7.4): 3.1526647
• Log P: 3.1526656
• 摩尔折射率: 100.9203 cm^3
• 极化性: 39.50646 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: 2.13
• LOG S: -3.54
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2