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

• ChemBase编号: 727760
• 分子式: C17H30N6
• 平均质量: 318.4603
• 单一同位素质量: 318.25319499
• SMILES: n1c(nc(cc1NCC1(N2CCN(CC2)C)CCCCC1)C)N
• Canonical SMILES: CN1CCN(CC1)C1(CCCCC1)CNc1cc(C)nc(n1)N
• InChI: InChI=1S/C17H30N6/c1-14-12-15(21-16(18)20-14)19-13-17(6-4-3-5-7-17)23-10-8-22(2)9-11-23/h12H,3-11,13H2,1-2H3,(H3,18,19,20,21)
• InChIKey: WQIMOBBJNVDITA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}pyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.046427
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0564823
• LogD (pH = 7.4): -0.31586275
• Log P: 1.6870047
• 摩尔折射率: 97.4405 cm^3
• 极化性: 36.272045 Å^3
• 极化表面积: 70.31 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: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -1.47
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4