2-[(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]-1-(furan-2-yl)ethan-1-ol

• ChemBase编号: 484531
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(NCC(c2occc2)O)CC1
• Canonical SMILES: OC(c1ccco1)CNC1CCN(CC1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C19H24N4O2S/c1-12-13(2)26-19-17(12)18(21-11-22-19)23-7-5-14(6-8-23)20-10-15(24)16-4-3-9-25-16/h3-4,9,11,14-15,20,24H,5-8,10H2,1-2H3
• InChIKey: SJILLWRIFIQOHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]-1-(furan-2-yl)ethan-1-ol
• IUPAC传统名: 2-[(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]-1-(furan-2-yl)ethanol
• 别名: 2-{[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino}-1-(2-furyl)ethanol

理论计算性质

JChem

• Acid pKa: 13.068914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14121985
• LogD (pH = 7.4): 1.24699
• Log P: 2.9531488
• 摩尔折射率: 103.977 cm^3
• 极化性: 39.48171 Å^3
• 极化表面积: 74.42 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: 2
• Log P: 2.31
• LOG S: -2.88
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 5