{5-[(4-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}piperazin-1-yl)methyl]furan-2-yl}methanol

• ChemBase编号: 517566
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c12c(sc(c2CC)C)ncnc1N1CCN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)N1CCN(CC1)Cc1ccc(o1)CO
• InChI: InChI=1S/C19H24N4O2S/c1-3-16-13(2)26-19-17(16)18(20-12-21-19)23-8-6-22(7-9-23)10-14-4-5-15(11-24)25-14/h4-5,12,24H,3,6-11H2,1-2H3
• InChIKey: KIEXTOWWUDDGNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(4-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}piperazin-1-yl)methyl]furan-2-yl}methanol
• IUPAC传统名: {5-[(4-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}piperazin-1-yl)methyl]furan-2-yl}methanol
• 别名: (5-{[4-(5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.72601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7924042
• LogD (pH = 7.4): 3.21371
• Log P: 3.3840652
• 摩尔折射率: 105.2026 cm^3
• 极化性: 39.47847 Å^3
• 极化表面积: 65.63 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: 2.43
• LOG S: -2.98
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5