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

• ChemBase编号: 769197
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: N1(c2c3c(ncn2)scc3)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1ncnc2c1ccs2
• InChI: InChI=1S/C16H22N4O2S/c21-10-13-9-20(8-12(13)7-19-2-4-22-5-3-19)15-14-1-6-23-16(14)18-11-17-15/h1,6,11-13,21H,2-5,7-10H2/t12-,13-/m1/s1
• InChIKey: LSOGROMFXWXQFR-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.96299005
• LogD (pH = 7.4): 0.58398443
• Log P: 0.8314691
• 摩尔折射率: 91.7024 cm^3
• 极化性: 35.00857 Å^3
• 极化表面积: 61.72 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: -0.18
• LOG S: -0.48
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4