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

• ChemBase编号: 565073
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: n1c(nc(cc1N[C@H]1[C@H](O)CNCC1)Sc1ccc(cc1)C)N
• Canonical SMILES: O[C@@H]1CNCC[C@H]1Nc1cc(Sc2ccc(cc2)C)nc(n1)N
• InChI: InChI=1S/C16H21N5OS/c1-10-2-4-11(5-3-10)23-15-8-14(20-16(17)21-15)19-12-6-7-18-9-13(12)22/h2-5,8,12-13,18,22H,6-7,9H2,1H3,(H3,17,19,20,21)/t12-,13-/m1/s1
• InChIKey: QMARRGIAUKCAFP-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223814
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.0498345
• LogD (pH = 7.4): 0.20578852
• Log P: 2.216923
• 摩尔折射率: 97.1683 cm^3
• 极化性: 35.84498 Å^3
• 极化表面积: 96.09 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: 4
• Log P: 2.95
• LOG S: -3.13
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 4