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

• ChemBase编号: 548766
• 分子式: C19H15N5O
• 平均质量: 329.3553
• 单一同位素质量: 329.12766013
• SMILES: N1(c2c(c(ncc2)OC)C#N)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: N#Cc1c(OC)nccc1N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C19H15N5O/c1-25-19-15(9-20)17(7-8-21-19)24-11-14-10-22-18(23-16(14)12-24)13-5-3-2-4-6-13/h2-8,10H,11-12H2,1H3
• InChIKey: ZTEFTZVSEDVHGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2914193
• LogD (pH = 7.4): 3.2931209
• Log P: 3.2931428
• 摩尔折射率: 105.5484 cm^3
• 极化性: 35.94925 Å^3
• 极化表面积: 74.93 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: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.57
• 极化表面积: 74.93 Å^2
• 可自由旋转的化学键: 3