6-methyl-N4-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidine-2,4-diamine

• ChemBase编号: 825646
• 分子式: C22H27N7
• 平均质量: 389.49668
• 单一同位素质量: 389.2327939
• SMILES: n1c(nc(cc1NCc1c(N2CCN(c3c(C)cccc3)CC2)nccc1)C)N
• Canonical SMILES: Cc1cc(NCc2cccnc2N2CCN(CC2)c2ccccc2C)nc(n1)N
• InChI: InChI=1S/C22H27N7/c1-16-6-3-4-8-19(16)28-10-12-29(13-11-28)21-18(7-5-9-24-21)15-25-20-14-17(2)26-22(23)27-20/h3-9,14H,10-13,15H2,1-2H3,(H3,23,25,26,27)
• InChIKey: PHSMWAAHPNIMLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.040058
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0204237
• LogD (pH = 7.4): 2.7681878
• Log P: 3.5591645
• 摩尔折射率: 121.2551 cm^3
• 极化性: 43.387966 Å^3
• 极化表面积: 83.2 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: 3
• 质子供体: 2
• Log P: 3.49
• LOG S: -5.87
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 5