2-{4-[6-(dimethylamino)pyrimidin-4-yl]phenyl}-2-methylpropanenitrile

• ChemBase编号: 363862
• 分子式: C16H18N4
• 平均质量: 266.34092
• 单一同位素质量: 266.1531466
• SMILES: c1(cc(ncn1)c1ccc(C(C#N)(C)C)cc1)N(C)C
• Canonical SMILES: CN(c1ncnc(c1)c1ccc(cc1)C(C#N)(C)C)C
• InChI: InChI=1S/C16H18N4/c1-16(2,10-17)13-7-5-12(6-8-13)14-9-15(20(3)4)19-11-18-14/h5-9,11H,1-4H3
• InChIKey: HKXSPMUYYAMVAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-(dimethylamino)pyrimidin-4-yl]phenyl}-2-methylpropanenitrile
• IUPAC传统名: 2-{4-[6-(dimethylamino)pyrimidin-4-yl]phenyl}-2-methylpropanenitrile
• 别名: 2-{4-[6-(dimethylamino)pyrimidin-4-yl]phenyl}-2-methylpropanenitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5003018
• LogD (pH = 7.4): 3.5789077
• Log P: 3.5800102
• 摩尔折射率: 81.591 cm^3
• 极化性: 31.544737 Å^3
• 极化表面积: 52.81 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: 2.41
• LOG S: -3.47
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 3