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

• ChemBase编号: 828749
• 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)C(C)(C)C)C1
• Canonical SMILES: COc1nccc(c1C#N)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H19N5O/c1-17(2,3)16-20-8-11-9-22(10-13(11)21-16)14-5-6-19-15(23-4)12(14)7-18/h5-6,8H,9-10H2,1-4H3
• InChIKey: WILQVJGQJQIPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methoxypyridine-3-carbonitrile
• 别名: 4-(2-tert-butyl-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): 3.2236066
• LogD (pH = 7.4): 3.2253268
• Log P: 3.2253487
• 摩尔折射率: 88.4641 cm^3
• 极化性: 32.96791 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: 2.04
• LOG S: -3.46
• 极化表面积: 74.93 Å^2
• 可自由旋转的化学键: 3