N-{[1-(dimethylamino)cyclohexyl]methyl}-5-ethylpyrimidin-2-amine

• ChemBase编号: 856936
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: c1(ncc(cn1)CC)NCC1(N(C)C)CCCCC1
• Canonical SMILES: CCc1cnc(nc1)NCC1(CCCCC1)N(C)C
• InChI: InChI=1S/C15H26N4/c1-4-13-10-16-14(17-11-13)18-12-15(19(2)3)8-6-5-7-9-15/h10-11H,4-9,12H2,1-3H3,(H,16,17,18)
• InChIKey: FVZJGTBXTXASIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-ethylpyrimidin-2-amine
• IUPAC传统名: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-ethylpyrimidin-2-amine
• 别名: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.592697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.51942176
• LogD (pH = 7.4): 0.63619304
• Log P: 2.9009733
• 摩尔折射率: 81.4272 cm^3
• 极化性: 30.660852 Å^3
• 极化表面积: 41.05 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: 1
• Log P: 3.06
• LOG S: -2.72
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5