(3S,4S)-1-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)piperidine-3,4-diol

• ChemBase编号: 330027
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1c(N2C[C@@H]([C@H](CC2)O)O)cc(nc1SCc1ccc(cc1)C)N
• Canonical SMILES: Nc1nc(SCc2ccc(cc2)C)nc(c1)N1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C17H22N4O2S/c1-11-2-4-12(5-3-11)10-24-17-19-15(18)8-16(20-17)21-7-6-13(22)14(23)9-21/h2-5,8,13-14,22-23H,6-7,9-10H2,1H3,(H2,18,19,20)/t13-,14-/m0/s1
• InChIKey: AVXLLAODRDWIKC-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)piperidine-3,4-diol
• 别名: (3S*,4S*)-1-{6-amino-2-[(4-methylbenzyl)thio]pyrimidin-4-yl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.647978
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.9208642
• LogD (pH = 7.4): 2.2666318
• Log P: 2.586653
• 摩尔折射率: 99.7076 cm^3
• 极化性: 36.812347 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.48
• LOG S: -3.84
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4