N-{1-[4-(dimethylamino)phenyl]propan-2-yl}-4-methylpyrimidin-2-amine

• ChemBase编号: 750737
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(nc(ccn1)C)NC(Cc1ccc(N(C)C)cc1)C
• Canonical SMILES: CC(Nc1nccc(n1)C)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C16H22N4/c1-12-9-10-17-16(18-12)19-13(2)11-14-5-7-15(8-6-14)20(3)4/h5-10,13H,11H2,1-4H3,(H,17,18,19)
• InChIKey: OFWOYEZGVSIGIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(dimethylamino)phenyl]propan-2-yl}-4-methylpyrimidin-2-amine
• IUPAC传统名: N-{1-[4-(dimethylamino)phenyl]propan-2-yl}-4-methylpyrimidin-2-amine
• 别名: N-{2-[4-(dimethylamino)phenyl]-1-methylethyl}-4-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.375937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.644586
• LogD (pH = 7.4): 2.8668997
• Log P: 2.870423
• 摩尔折射率: 85.6686 cm^3
• 极化性: 31.31397 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.02
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5