2-methoxy-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile

• ChemBase编号: 750391
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: N1(c2c(c(ncc2)OC)C#N)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: N#Cc1c(OC)nccc1N1Cc2c(C1)nc(nc2)CC(C)C
• InChI: InChI=1S/C17H19N5O/c1-11(2)6-16-20-8-12-9-22(10-14(12)21-16)15-4-5-19-17(23-3)13(15)7-18/h4-5,8,11H,6,9-10H2,1-3H3
• InChIKey: YADRGTDMNHOYLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile
• 别名: 4-(2-isobutyl-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): 2.8251693
• LogD (pH = 7.4): 2.8269207
• Log P: 2.826943
• 摩尔折射率: 88.5382 cm^3
• 极化性: 32.968575 Å^3
• 极化表面积: 74.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.62
• 极化表面积: 74.93 Å^2
• 可自由旋转的化学键: 4