2-[4-(6-cyclopropylpyrimidin-4-yl)phenyl]-2-methylpropanenitrile

• ChemBase编号: 490825
• 分子式: C17H17N3
• 平均质量: 263.33698
• 单一同位素质量: 263.14224756
• SMILES: C1(c2cc(ncn2)c2ccc(C(C#N)(C)C)cc2)CC1
• Canonical SMILES: N#CC(c1ccc(cc1)c1ncnc(c1)C1CC1)(C)C
• InChI: InChI=1S/C17H17N3/c1-17(2,10-18)14-7-5-13(6-8-14)16-9-15(12-3-4-12)19-11-20-16/h5-9,11-12H,3-4H2,1-2H3
• InChIKey: MRPGUSNIOSXBOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-cyclopropylpyrimidin-4-yl)phenyl]-2-methylpropanenitrile
• IUPAC传统名: 2-[4-(6-cyclopropylpyrimidin-4-yl)phenyl]-2-methylpropanenitrile
• 别名: 2-[4-(6-cyclopropylpyrimidin-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): 3.7883413
• LogD (pH = 7.4): 3.788671
• Log P: 3.7886753
• 摩尔折射率: 78.8396 cm^3
• 极化性: 31.456919 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: 2.55
• LOG S: -3.56
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3