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

• ChemBase编号: 835093
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: N1(c2c(C#N)ccc(n2)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: N#Cc1ccc(nc1N1Cc2c(C1)nc(nc2)C(C)(C)C)C
• InChI: InChI=1S/C17H19N5/c1-11-5-6-12(7-18)15(20-11)22-9-13-8-19-16(17(2,3)4)21-14(13)10-22/h5-6,8H,9-10H2,1-4H3
• InChIKey: FNIZHAXIFOORSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6183326
• LogD (pH = 7.4): 3.6221123
• Log P: 3.6221607
• 摩尔折射率: 86.5924 cm^3
• 极化性: 32.206318 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: 1.69
• LOG S: -3.05
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 2