5-ethyl-2-methyl-4-(4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 449711
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc(ncc1CC)C)N1CCN(Cc2oc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)Cc1ccc(o1)c1n[nH]cc1)C
• InChI: InChI=1S/C19H24N6O/c1-3-15-12-20-14(2)22-19(15)25-10-8-24(9-11-25)13-16-4-5-18(26-16)17-6-7-21-23-17/h4-7,12H,3,8-11,13H2,1-2H3,(H,21,23)
• InChIKey: NAIXSCSPIWDPJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-(4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-(4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 5-ethyl-2-methyl-4-(4-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• Acid pKa: 13.207279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81449425
• LogD (pH = 7.4): 2.889816
• Log P: 3.1391618
• 摩尔折射率: 103.1137 cm^3
• 极化性: 39.27731 Å^3
• 极化表面积: 74.08 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: 2.71
• LOG S: -3.08
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 5