3-[(3R,4S)-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 857064
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c12c(N3C[C@H]([C@@H](N4CCOCC4)CC3)CCCO)ncnc1sc(c2)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C19H28N4O2S/c1-14-11-16-18(20-13-21-19(16)26-14)23-5-4-17(15(12-23)3-2-8-24)22-6-9-25-10-7-22/h11,13,15,17,24H,2-10,12H2,1H3/t15-,17+/m1/s1
• InChIKey: AEOHGNOPYMCLRV-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07797761
• LogD (pH = 7.4): 1.8220664
• Log P: 2.3816724
• 摩尔折射率: 105.8861 cm^3
• 极化性: 40.43947 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.96
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5