5-butyl-4-methyl-6-{4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 654767
• 分子式: C20H36N6
• 平均质量: 360.54004
• 单一同位素质量: 360.30014518
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CCC(CN2CCN(CC2)C)CC1
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCC(CC1)CN1CCN(CC1)C)N
• InChI: InChI=1S/C20H36N6/c1-4-5-6-18-16(2)22-20(21)23-19(18)26-9-7-17(8-10-26)15-25-13-11-24(3)12-14-25/h17H,4-15H2,1-3H3,(H2,21,22,23)
• InChIKey: LLTPJEQIRJFJGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-methyl-6-{4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 5-butyl-4-methyl-6-{4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 5-butyl-4-methyl-6-{4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.722532
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1469293
• LogD (pH = 7.4): 0.5838299
• Log P: 2.9151208
• 摩尔折射率: 111.8657 cm^3
• 极化性: 41.721935 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.55
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 6