5-ethyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}pyrimidin-2-amine

• ChemBase编号: 641852
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: N1(C2(CNc3ncc(cn3)CC)CCCCC2)CCN(CC1)C
• Canonical SMILES: CCc1cnc(nc1)NCC1(CCCCC1)N1CCN(CC1)C
• InChI: InChI=1S/C18H31N5/c1-3-16-13-19-17(20-14-16)21-15-18(7-5-4-6-8-18)23-11-9-22(2)10-12-23/h13-14H,3-12,15H2,1-2H3,(H,19,20,21)
• InChIKey: PQSSMSJYXVHNKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.310236
• LogD (pH = 7.4): 1.3819706
• Log P: 2.748093
• 摩尔折射率: 97.4773 cm^3
• 极化性: 36.98482 Å^3
• 极化表面积: 44.29 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.55
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5