6-{4-[1-(dimethylamino)ethyl]phenyl}-N,N-dimethylpyrimidin-4-amine

• ChemBase编号: 399731
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(cc(ncn1)c1ccc(C(N(C)C)C)cc1)N(C)C
• Canonical SMILES: CC(c1ccc(cc1)c1ncnc(c1)N(C)C)N(C)C
• InChI: InChI=1S/C16H22N4/c1-12(19(2)3)13-6-8-14(9-7-13)15-10-16(20(4)5)18-11-17-15/h6-12H,1-5H3
• InChIKey: VPRYATVEKIJAHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(dimethylamino)ethyl]phenyl}-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 6-{4-[1-(dimethylamino)ethyl]phenyl}-N,N-dimethylpyrimidin-4-amine
• 别名: 6-{4-[1-(dimethylamino)ethyl]phenyl}-N,N-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13212481
• LogD (pH = 7.4): 1.5028255
• Log P: 3.1432843
• 摩尔折射率: 85.1901 cm^3
• 极化性: 33.265385 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.38
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4