1-(5-ethyl-2-methylpyrimidin-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-amine

• ChemBase编号: 463157
• 分子式: C22H30N4
• 平均质量: 350.5004
• 单一同位素质量: 350.24704698
• SMILES: c1(nc(ncc1CC)C)N1CCC(NC2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NC1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C22H30N4/c1-3-17-15-23-16(2)24-22(17)26-12-10-20(11-13-26)25-21-9-8-18-6-4-5-7-19(18)14-21/h4-7,15,20-21,25H,3,8-14H2,1-2H3
• InChIKey: HDVQBQFXSQLADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-amine
• IUPAC传统名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-amine
• 别名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43564686
• LogD (pH = 7.4): 1.6221905
• Log P: 4.442733
• 摩尔折射率: 108.8358 cm^3
• 极化性: 41.14795 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -3.95
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4