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

• ChemBase编号: 847676
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: N1(c2c3c(ncn2)scc3)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)c1ncnc2c1ccs2
• InChI: InChI=1S/C14H20N4OS/c1-17(2)5-10-6-18(7-11(10)8-19)13-12-3-4-20-14(12)16-9-15-13/h3-4,9-11,19H,5-8H2,1-2H3/t10-,11-/m1/s1
• InChIKey: RJCDIGDQVRIBIT-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-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): -2.290365
• LogD (pH = 7.4): -0.8573113
• Log P: 1.0499696
• 摩尔折射率: 82.6279 cm^3
• 极化性: 31.345686 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: 0.21
• LOG S: -0.5
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4