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

• ChemBase编号: 837986
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N1(C(CN(Cc2cnc(nc2)c2occc2)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C18H26N4O/c1-4-16-13-21(7-8-22(16)14(2)3)12-15-10-19-18(20-11-15)17-6-5-9-23-17/h5-6,9-11,14,16H,4,7-8,12-13H2,1-3H3
• InChIKey: DOSLLJBLEAUGFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3994097
• LogD (pH = 7.4): 1.2508776
• Log P: 2.8769631
• 摩尔折射率: 103.2273 cm^3
• 极化性: 36.441936 Å^3
• 极化表面积: 45.4 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: 0
• Log P: 1.71
• LOG S: -1.95
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5