2-({[(3R,4R)-4-(hydroxymethyl)-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 351119
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: N1(c2c3c(ncn2)scc3)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1ncnc2c1ccs2)C
• InChI: InChI=1S/C15H22N4O2S/c1-18(3-4-20)6-11-7-19(8-12(11)9-21)14-13-2-5-22-15(13)17-10-16-14/h2,5,10-12,20-21H,3-4,6-9H2,1H3/t11-,12-/m1/s1
• InChIKey: OUQOANWNICFVTL-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-4-(hydroxymethyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195683
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8984072
• LogD (pH = 7.4): -1.3416096
• Log P: 0.35986757
• 摩尔折射率: 88.9202 cm^3
• 极化性: 33.82221 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.18
• LOG S: -0.39
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6