2-[1-(furan-2-ylmethyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 575428
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(N(Cc2occc2)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C20H27N5O2/c1-14-11-19(25-20(21-14)15(2)16(3)22-25)24-8-7-23(17(12-24)6-9-26)13-18-5-4-10-27-18/h4-5,10-11,17,26H,6-9,12-13H2,1-3H3
• InChIKey: RQNFCHNYONXVPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-2-ylmethyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(furan-2-ylmethyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-yl]ethanol
• 别名: 2-[1-(2-furylmethyl)-4-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21857895
• LogD (pH = 7.4): 1.3809823
• Log P: 1.6879333
• 摩尔折射率: 115.5612 cm^3
• 极化性: 39.581165 Å^3
• 极化表面积: 70.04 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: 1.86
• LOG S: -2.47
• 极化表面积: 70.04 Å^2
• 可自由旋转的化学键: 5