[(3S,5R)-5-[(dimethylamino)methyl]-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl]methanol

• ChemBase编号: 324332
• 分子式: C16H28N4OS
• 平均质量: 324.48472
• 单一同位素质量: 324.19838254
• SMILES: N1(C[C@H](C[C@@H](C1)CO)CN(C)C)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@@H](CO)C[C@@H](C1)CN(C)C
• InChI: InChI=1S/C16H28N4OS/c1-4-22-16-17-6-15(7-18-16)11-20-9-13(8-19(2)3)5-14(10-20)12-21/h6-7,13-14,21H,4-5,8-12H2,1-3H3/t13-,14+/m1/s1
• InChIKey: ADZCTUQTWUVZEZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-5-[(dimethylamino)methyl]-1-{[2-(ethylthio)pyrimidin-5-yl]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1307356
• LogD (pH = 7.4): -1.4473956
• Log P: 1.0499799
• 摩尔折射率: 95.2395 cm^3
• 极化性: 36.65399 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.33
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7