1-[2-({[1-(2-fluorophenyl)cyclopentyl]methyl}amino)-4-methylpyrimidin-5-yl]ethan-1-one

• ChemBase编号: 547513
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: c1(c(nc(nc1)NCC1(c2c(F)cccc2)CCCC1)C)C(=O)C
• Canonical SMILES: Fc1ccccc1C1(CCCC1)CNc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C19H22FN3O/c1-13-15(14(2)24)11-21-18(23-13)22-12-19(9-5-6-10-19)16-7-3-4-8-17(16)20/h3-4,7-8,11H,5-6,9-10,12H2,1-2H3,(H,21,22,23)
• InChIKey: ANYRQQAUGZFANB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[1-(2-fluorophenyl)cyclopentyl]methyl}amino)-4-methylpyrimidin-5-yl]ethan-1-one
• IUPAC传统名: 1-[2-({[1-(2-fluorophenyl)cyclopentyl]methyl}amino)-4-methylpyrimidin-5-yl]ethanone
• 别名: 1-[2-({[1-(2-fluorophenyl)cyclopentyl]methyl}amino)-4-methylpyrimidin-5-yl]ethanone

理论计算性质

JChem

• Acid pKa: 14.746917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.212484
• LogD (pH = 7.4): 3.2145126
• Log P: 3.2145386
• 摩尔折射率: 93.7099 cm^3
• 极化性: 34.67768 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.68
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5