(3S,4S)-4-methyl-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-3,4-diol

• ChemBase编号: 481803
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: N1(C[C@@H]([C@](CC1)(O)C)O)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C14H24N4O2/c1-3-5-15-13-16-7-11(8-17-13)9-18-6-4-14(2,20)12(19)10-18/h7-8,12,19-20H,3-6,9-10H2,1-2H3,(H,15,16,17)/t12-,14-/m0/s1
• InChIKey: FITIAPDBTXEQAZ-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.477978
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8762871
• LogD (pH = 7.4): -0.32728338
• Log P: -0.069631696
• 摩尔折射率: 80.137 cm^3
• 极化性: 30.13882 Å^3
• 极化表面积: 81.51 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: 5
• 质子供体: 3
• Log P: -0.02
• LOG S: -0.22
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5