2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-4-carbonitrile

• ChemBase编号: 644783
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: N1(c2nccc(C#N)c2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: N#Cc1ccnc(c1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C16H17N5/c1-16(2,3)15-19-8-12-9-21(10-13(12)20-15)14-6-11(7-17)4-5-18-14/h4-6,8H,9-10H2,1-3H3
• InChIKey: GAGRLFWCCCMNBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-4-carbonitrile
• 别名: 2-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)isonicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4212458
• LogD (pH = 7.4): 3.4214306
• Log P: 3.421433
• 摩尔折射率: 82.0009 cm^3
• 极化性: 30.43958 Å^3
• 极化表面积: 65.7 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: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.31
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 2