[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 754020
• 分子式: C22H22FN5
• 平均质量: 375.4419832
• 单一同位素质量: 375.18592395
• SMILES: n1c2c([nH]c1CCCNCc1cnc(nc1)c1cc(ccc1)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCNCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C22H22FN5/c1-15-4-2-5-17(10-15)22-25-13-16(14-26-22)12-24-9-3-6-21-27-19-8-7-18(23)11-20(19)28-21/h2,4-5,7-8,10-11,13-14,24H,3,6,9,12H2,1H3,(H,27,28)
• InChIKey: RATBEDCJWHTWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}propan-1-amine

理论计算性质

JChem

• Acid pKa: 12.617509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.494687
• LogD (pH = 7.4): 2.4524896
• Log P: 4.252656
• 摩尔折射率: 118.9435 cm^3
• 极化性: 42.969906 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 3.54
• LOG S: -3.96
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7