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

• ChemBase编号: 636268
• 分子式: C14H13N5
• 平均质量: 251.28652
• 单一同位素质量: 251.11709544
• SMILES: N1(c2nccc(C#N)c2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1nccc(c1)C#N
• InChI: InChI=1S/C14H13N5/c1-2-13-17-7-11-8-19(9-12(11)18-13)14-5-10(6-15)3-4-16-14/h3-5,7H,2,8-9H2,1H3
• InChIKey: RFSRNVIHCFBJEI-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}pyridine-4-carbonitrile
• IUPAC传统名: 2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-4-carbonitrile
• 别名: 2-(2-ethyl-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): 2.2946262
• LogD (pH = 7.4): 2.2948542
• Log P: 2.2948573
• 摩尔折射率: 72.9254 cm^3
• 极化性: 26.7594 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: 0.25
• LOG S: -1.51
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 2