5-ethyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 502586
• 分子式: C23H28N6
• 平均质量: 388.50862
• 单一同位素质量: 388.23754493
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNc2ncc(cn2)CC)cccn1
• Canonical SMILES: CCc1cnc(nc1)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H28N6/c1-3-19-15-25-23(26-16-19)27-17-20-8-6-10-24-22(20)29-13-11-28(12-14-29)21-9-5-4-7-18(21)2/h4-10,15-16H,3,11-14,17H2,1-2H3,(H,25,26,27)
• InChIKey: CFFLKVCVLNZRSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidin-2-amine
• 别名: 5-ethyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.07098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9356663
• LogD (pH = 7.4): 4.597168
• Log P: 4.620253
• 摩尔折射率: 121.2919 cm^3
• 极化性: 44.10041 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.15
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6