(3R,4R)-4-(morpholin-4-yl)-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-3-ol

• ChemBase编号: 462164
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(N2C[C@H]([C@H](N3CCOCC3)CC2)O)c2sccc2ncn1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)c1ncnc2c1scc2
• InChI: InChI=1S/C15H20N4O2S/c20-13-9-19(3-1-12(13)18-4-6-21-7-5-18)15-14-11(2-8-22-14)16-10-17-15/h2,8,10,12-13,20H,1,3-7,9H2/t12-,13-/m1/s1
• InChIKey: UWMAONZOWNTLLK-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(morpholin-4-yl)-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(morpholin-4-yl)-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(4-morpholinyl)-1-thieno[3,2-d]pyrimidin-4-yl-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.207015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.485044
• LogD (pH = 7.4): 0.9536873
• Log P: 1.132123
• 摩尔折射率: 86.0552 cm^3
• 极化性: 33.816696 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.35
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2