2-[1-(furan-3-ylmethyl)-4-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 827924
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(c2c(nc(n1)C)scc2)N1CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccoc1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C18H22N4O2S/c1-13-19-17(16-4-9-25-18(16)20-13)22-6-5-21(15(11-22)2-7-23)10-14-3-8-24-12-14/h3-4,8-9,12,15,23H,2,5-7,10-11H2,1H3
• InChIKey: KKZQFVFZFOZUFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-4-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-4-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperazin-2-yl]ethanol
• 别名: 2-[1-(3-furylmethyl)-4-(2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81328195
• LogD (pH = 7.4): 2.4723184
• Log P: 2.7716753
• 摩尔折射率: 99.3855 cm^3
• 极化性: 37.731564 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: 1.66
• LOG S: -2.22
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5