N4-ethyl-N2-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidine-2,4-diamine

• ChemBase编号: 864268
• 分子式: C23H29N7
• 平均质量: 403.52326
• 单一同位素质量: 403.24844396
• SMILES: n1c(nccc1NCC)NCc1c(N2CCN(c3c(C)cccc3)CC2)nccc1
• Canonical SMILES: CCNc1ccnc(n1)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H29N7/c1-3-24-21-10-12-26-23(28-21)27-17-19-8-6-11-25-22(19)30-15-13-29(14-16-30)20-9-5-4-7-18(20)2/h4-12H,3,13-17H2,1-2H3,(H2,24,26,27,28)
• InChIKey: FJFQZEXZJIOKIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidine-2,4-diamine
• 别名: N~4~-ethyl-N~2~-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.700785
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.128568
• LogD (pH = 7.4): 3.8633852
• Log P: 4.0863066
• 摩尔折射率: 126.9056 cm^3
• 极化性: 45.308826 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.34
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7