(3S,4R)-4-(3-methylthiophen-2-yl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-ol

• ChemBase编号: 697805
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1([C@H]2[C@@H](CN(Cc3cnc(nc3)c3ncccc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H22N4OS/c1-14-6-9-26-19(14)16-5-8-24(13-18(16)25)12-15-10-22-20(23-11-15)17-4-2-3-7-21-17/h2-4,6-7,9-11,16,18,25H,5,8,12-13H2,1H3/t16-,18-/m1/s1
• InChIKey: OXMASIZRFRKYDM-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-ol
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.351863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86241317
• LogD (pH = 7.4): 2.6073976
• Log P: 3.1761804
• 摩尔折射率: 114.2036 cm^3
• 极化性: 40.31036 Å^3
• 极化表面积: 62.14 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: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.6
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4