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

• ChemBase编号: 461965
• 分子式: C18H17ClN4O
• 平均质量: 340.80678
• 单一同位素质量: 340.10908886
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cc2c(n1C)cccc2Cl
• InChI: InChI=1S/C18H17ClN4O/c1-3-17-20-8-11-9-23(10-14(11)21-17)18(24)16-7-12-13(19)5-4-6-15(12)22(16)2/h4-8H,3,9-10H2,1-2H3
• InChIKey: BWQGTTXTUZXNGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-methyl-1H-indole
• IUPAC传统名: 4-chloro-2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-methylindole
• 别名: 6-[(4-chloro-1-methyl-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): 2.8896003
• LogD (pH = 7.4): 2.8896785
• Log P: 2.8896794
• 摩尔折射率: 94.1559 cm^3
• 极化性: 36.362785 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: 0.63
• LOG S: -2.22
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2