5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase编号: 626707
• 分子式: C17H21FN4
• 平均质量: 300.3738432
• 单一同位素质量: 300.17502491
• SMILES: N1(C(CC1)c1ccc(cc1)F)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4/c1-2-8-19-17-20-10-13(11-21-17)12-22-9-7-16(22)14-3-5-15(18)6-4-14/h3-6,10-11,16H,2,7-9,12H2,1H3,(H,19,20,21)
• InChIKey: MZFOKOXXXRDNMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• 别名: 5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-N-propylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.87194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6581239
• LogD (pH = 7.4): 2.7661047
• Log P: 2.8374035
• 摩尔折射率: 88.073 cm^3
• 极化性: 32.60393 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.12
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6