(3S,4S)-1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidin-3-ol

• ChemBase编号: 600018
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: c1(nc(nc(c1CCCC)C)N)N1C[C@H]([C@H](CN(C)C)CC1)O
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CC[C@H]([C@@H](C1)O)CN(C)C)N
• InChI: InChI=1S/C17H31N5O/c1-5-6-7-14-12(2)19-17(18)20-16(14)22-9-8-13(10-21(3)4)15(23)11-22/h13,15,23H,5-11H2,1-4H3,(H2,18,19,20)/t13-,15+/m0/s1
• InChIKey: PXLNLEXICNPJCP-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidin-3-ol
• 别名: (3S*,4S*)-1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.52072
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0822978
• LogD (pH = 7.4): -0.44550258
• Log P: 2.0346544
• 摩尔折射率: 97.0783 cm^3
• 极化性: 36.015083 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.9
• LOG S: -2.31
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6