2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-7-fluoro-4-methylquinoline

• ChemBase编号: 380987
• 分子式: C18H17FN4
• 平均质量: 308.3527832
• 单一同位素质量: 308.14372478
• SMILES: N1(c2nc3c(c(c2)C)ccc(c3)F)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1cc(C)c2c(n1)cc(cc2)F
• InChI: InChI=1S/C18H17FN4/c1-3-17-20-8-12-9-23(10-16(12)21-17)18-6-11(2)14-5-4-13(19)7-15(14)22-18/h4-8H,3,9-10H2,1-2H3
• InChIKey: YATVXTRSNBSVBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-7-fluoro-4-methylquinoline
• IUPAC传统名: 2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-7-fluoro-4-methylquinoline
• 别名: 2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-7-fluoro-4-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.905056
• LogD (pH = 7.4): 4.4609213
• Log P: 4.4760046
• 摩尔折射率: 88.5396 cm^3
• 极化性: 33.843277 Å^3
• 极化表面积: 41.91 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: 1.4
• LOG S: -2.64
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2