5-ethyl-4-methyl-6-{3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 468441
• 分子式: C18H32N6
• 平均质量: 332.48688
• 单一同位素质量: 332.26884505
• SMILES: c1(nc(nc(c1CC)C)N)N1CC(CN2CCN(CC2)C)CCC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCCC(C1)CN1CCN(CC1)C)N
• InChI: InChI=1S/C18H32N6/c1-4-16-14(2)20-18(19)21-17(16)24-7-5-6-15(13-24)12-23-10-8-22(3)9-11-23/h15H,4-13H2,1-3H3,(H2,19,20,21)
• InChIKey: HYKCIMDPPPXNHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-methyl-6-{3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-methyl-6-{3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 5-ethyl-4-methyl-6-{3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• 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
• Acid pKa: 17.743082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7214203
• LogD (pH = 7.4): 0.22417986
• Log P: 2.0675404
• 摩尔折射率: 102.5649 cm^3
• 极化性: 38.036007 Å^3

Provided by Chembridge

• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.51