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

• ChemBase编号: 792046
• 分子式: C21H25N7
• 平均质量: 375.4701
• 单一同位素质量: 375.21714384
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNc2ncc(cn2)CC)cccn1
• Canonical SMILES: CCc1cnc(nc1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H25N7/c1-2-17-14-24-21(25-15-17)26-16-18-6-5-9-23-20(18)28-12-10-27(11-13-28)19-7-3-4-8-22-19/h3-9,14-15H,2,10-13,16H2,1H3,(H,24,25,26)
• InChIKey: VBRFGAWOPVINOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.07098
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9349878
• LogD (pH = 7.4): 3.41864
• Log P: 3.4836166
• 摩尔折射率: 114.4073 cm^3
• 极化性: 41.429585 Å^3
• 极化表面积: 70.07 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.88
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 6