3-fluoro-5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]benzonitrile

• ChemBase编号: 826147
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: N1(C(=O)c2cc(C#N)cc(c2)F)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C18H17FN4O/c1-11(2)3-17-21-8-14-9-23(10-16(14)22-17)18(24)13-4-12(7-20)5-15(19)6-13/h4-6,8,11H,3,9-10H2,1-2H3
• InChIKey: FGOPCXZWWNHLKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]benzonitrile
• IUPAC传统名: 3-fluoro-5-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]benzonitrile
• 别名: 3-fluoro-5-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8237648
• LogD (pH = 7.4): 2.823831
• Log P: 2.823832
• 摩尔折射率: 88.578 cm^3
• 极化性: 32.72183 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.34
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 3