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

• ChemBase编号: 533857
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: N1(c2c(c(ncc2)OC)C#N)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C15H15N5O/c1-3-14-18-7-10-8-20(9-12(10)19-14)13-4-5-17-15(21-2)11(13)6-16/h4-5,7H,3,8-9H2,1-2H3
• InChIKey: YCAVTFIUWDBPNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.096987
• LogD (pH = 7.4): 2.0987506
• Log P: 2.098773
• 摩尔折射率: 79.3886 cm^3
• 极化性: 29.292973 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: 1.34
• LOG S: -2.66
• 极化表面积: 74.93 Å^2
• 可自由旋转的化学键: 3