2-[4-(2-amino-5-ethylpyrimidin-4-yl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 624939
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(nc(ncc1CC)N)N1CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccoc1)c1nc(N)ncc1CC
• InChI: InChI=1S/C17H25N5O2/c1-2-14-9-19-17(18)20-16(14)22-6-5-21(15(11-22)3-7-23)10-13-4-8-24-12-13/h4,8-9,12,15,23H,2-3,5-7,10-11H2,1H3,(H2,18,19,20)
• InChIKey: ATTRVNAJNUYSNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-amino-5-ethylpyrimidin-4-yl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2-amino-5-ethylpyrimidin-4-yl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(2-amino-5-ethylpyrimidin-4-yl)-1-(3-furylmethyl)piperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.911824
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.092798
• LogD (pH = 7.4): 1.3634903
• Log P: 1.70155
• 摩尔折射率: 95.757 cm^3
• 极化性: 35.198784 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -1.64
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 6