5-ethyl-N4-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 355938
• 分子式: C18H32N6
• 平均质量: 332.48688
• 单一同位素质量: 332.26884505
• SMILES: n1c(c(cnc1N)CC)NCC1(N2CCN(CC2)C)CCCCC1
• Canonical SMILES: CCc1cnc(nc1NCC1(CCCCC1)N1CCN(CC1)C)N
• InChI: InChI=1S/C18H32N6/c1-3-15-13-20-17(19)22-16(15)21-14-18(7-5-4-6-8-18)24-11-9-23(2)10-12-24/h13H,3-12,14H2,1-2H3,(H3,19,20,21,22)
• InChIKey: WLKVIPYCYHVTDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Log P: 2.5136247
• 摩尔折射率: 102.4912 cm^3
• 极化性: 38.115124 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.583725
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5764114
• LogD (pH = 7.4): 1.0221709

Provided by Chembridge

• Log P: 2.65
• LOG S: -1.99
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2