(3S,4S)-1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 512424
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(N2C[C@@H]([C@H](C2)O)N2CCCCC2)nc(nc(c1CCCC)C)N
• Canonical SMILES: CCCCc1c(C)nc(nc1N1C[C@@H]([C@H](C1)O)N1CCCCC1)N
• InChI: InChI=1S/C18H31N5O/c1-3-4-8-14-13(2)20-18(19)21-17(14)23-11-15(16(24)12-23)22-9-6-5-7-10-22/h15-16,24H,3-12H2,1-2H3,(H2,19,20,21)/t15-,16-/m0/s1
• InChIKey: NPIGHWXNKDQRBY-HOTGVXAUSA-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-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.168055
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8530346
• LogD (pH = 7.4): 1.1744391
• Log P: 2.7075124
• 摩尔折射率: 99.3713 cm^3
• 极化性: 37.128773 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -2.72
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5