2-methyl-2-{4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]phenyl}propanenitrile

• ChemBase编号: 533742
• 分子式: C18H21N3
• 平均质量: 279.37944
• 单一同位素质量: 279.17354769
• SMILES: n1c(cc(nc1C)C(C)C)c1ccc(C(C#N)(C)C)cc1
• Canonical SMILES: N#CC(c1ccc(cc1)c1cc(nc(n1)C)C(C)C)(C)C
• InChI: InChI=1S/C18H21N3/c1-12(2)16-10-17(21-13(3)20-16)14-6-8-15(9-7-14)18(4,5)11-19/h6-10,12H,1-5H3
• InChIKey: IHMOLCMTZGLKGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-{4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]phenyl}propanenitrile
• IUPAC传统名: 2-[4-(6-isopropyl-2-methylpyrimidin-4-yl)phenyl]-2-methylpropanenitrile
• 别名: 2-[4-(6-isopropyl-2-methylpyrimidin-4-yl)phenyl]-2-methylpropanenitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.737618
• LogD (pH = 7.4): 4.7419934
• Log P: 4.742049
• 摩尔折射率: 85.2662 cm^3
• 极化性: 33.965103 Å^3
• 极化表面积: 49.57 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: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.17
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3