5-ethyl-4-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]-2-methylpyrimidine

• ChemBase编号: 469239
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(N2CC(n3cncc3)CC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCC(C1)n1cncc1)C
• InChI: InChI=1S/C14H19N5/c1-3-12-8-16-11(2)17-14(12)18-6-4-13(9-18)19-7-5-15-10-19/h5,7-8,10,13H,3-4,6,9H2,1-2H3
• InChIKey: QZAFHGSVEACHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]-2-methylpyrimidine
• IUPAC传统名: 5-ethyl-4-[3-(imidazol-1-yl)pyrrolidin-1-yl]-2-methylpyrimidine
• 别名: 5-ethyl-4-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8225723
• LogD (pH = 7.4): 2.0186772
• Log P: 2.1083133
• 摩尔折射率: 76.2381 cm^3
• 极化性: 28.01062 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.29
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3