N,N-dimethyl-6-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyrimidin-4-amine

• ChemBase编号: 749924
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: N1(c2cc(ncn2)N(C)C)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1c1ncnc(c1)N(C)C)c1ccccc1C
• InChI: InChI=1S/C18H25N5/c1-14-7-5-6-8-16(14)22-9-10-23(15(2)12-22)18-11-17(21(3)4)19-13-20-18/h5-8,11,13,15H,9-10,12H2,1-4H3
• InChIKey: GXRCNEVTISUTLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-6-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
• 别名: N,N-dimethyl-6-[2-methyl-4-(2-methylphenyl)-1-piperazinyl]-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7876675
• LogD (pH = 7.4): 4.0002084
• Log P: 4.1229744
• 摩尔折射率: 98.2151 cm^3
• 极化性: 35.472794 Å^3
• 极化表面积: 35.5 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: 2
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.51
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3