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

• ChemBase编号: 683566
• 分子式: C18H32N6
• 平均质量: 332.48688
• 单一同位素质量: 332.26884505
• SMILES: n1c(N2CCC(C(N3CCN(CC3)C)C)CC2)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)C(N1CCN(CC1)C)C)N
• InChI: InChI=1S/C18H32N6/c1-4-15-13-20-18(19)21-17(15)24-7-5-16(6-8-24)14(2)23-11-9-22(3)10-12-23/h13-14,16H,4-12H2,1-3H3,(H2,19,20,21)
• InChIKey: STRJMUKTKLXRBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.562777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.280891
• LogD (pH = 7.4): 0.062429268
• Log P: 2.3111885
• 摩尔折射率: 102.491 cm^3
• 极化性: 38.114666 Å^3
• 极化表面积: 61.52 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: 1
• Log P: 1.5
• LOG S: -2.4
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4