(3R,4R)-4-[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]piperidin-3-ol

• ChemBase编号: 791674
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1c(nc(cc1N[C@H]1[C@H](O)CNCC1)N)SCc1ccc(cc1)C
• Canonical SMILES: Nc1nc(SCc2ccc(cc2)C)nc(c1)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C17H23N5OS/c1-11-2-4-12(5-3-11)10-24-17-21-15(18)8-16(22-17)20-13-6-7-19-9-14(13)23/h2-5,8,13-14,19,23H,6-7,9-10H2,1H3,(H3,18,20,21,22)/t13-,14-/m1/s1
• InChIKey: SACYCJCIZASQDQ-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.22604
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.5928125
• LogD (pH = 7.4): -0.048788823
• Log P: 2.277086
• 摩尔折射率: 101.9049 cm^3
• 极化性: 37.71098 Å^3
• 极化表面积: 96.09 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: 4
• Log P: 1.82
• LOG S: -2.27
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 5