[(3R,4R)-4-(piperidin-1-ylmethyl)-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol

• ChemBase编号: 627006
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: N1(c2c3c(ncn2)scc3)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1ncnc2c1ccs2
• InChI: InChI=1S/C17H24N4OS/c22-11-14-10-21(9-13(14)8-20-5-2-1-3-6-20)16-15-4-7-23-17(15)19-12-18-16/h4,7,12-14,22H,1-3,5-6,8-11H2/t13-,14-/m1/s1
• InChIKey: QTDJYZJJJFPYNH-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4824804
• LogD (pH = 7.4): -0.15053782
• Log P: 1.9003357
• 摩尔折射率: 94.7699 cm^3
• 极化性: 36.13867 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 1.47
• LOG S: -1.87
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4