5-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}-N-methylpyrimidin-2-amine

• ChemBase编号: 602050
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: C(=O)(N1CCN(CC1)CCCOc1ccc(F)cc1)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCN(CC1)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN5O2/c1-21-19-22-13-15(14-23-19)18(26)25-10-8-24(9-11-25)7-2-12-27-17-5-3-16(20)4-6-17/h3-6,13-14H,2,7-12H2,1H3,(H,21,22,23)
• InChIKey: BLCGKVQDMPBCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}-N-methylpyrimidin-2-amine
• 别名: 5-({4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}carbonyl)-N-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.816924
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.06908672
• LogD (pH = 7.4): 1.1071849
• Log P: 1.1931229
• 摩尔折射率: 103.418 cm^3
• 极化性: 38.017864 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.54
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7