N-butyl-N-[(2-fluorophenyl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide

• ChemBase编号: 865543
• 分子式: C19H24FN3O2S
• 平均质量: 377.4761632
• 单一同位素质量: 377.15732624
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N(Cc1c(F)cccc1)CCCC)C
• Canonical SMILES: CCCCN(C(=O)C(Sc1nc(C)cc(=O)[nH]1)C)Cc1ccccc1F
• InChI: InChI=1S/C19H24FN3O2S/c1-4-5-10-23(12-15-8-6-7-9-16(15)20)18(25)14(3)26-19-21-13(2)11-17(24)22-19/h6-9,11,14H,4-5,10,12H2,1-3H3,(H,21,22,24)
• InChIKey: MXTKALNGUCVMAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(2-fluorophenyl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
• IUPAC传统名: N-butyl-N-[(2-fluorophenyl)methyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
• 别名: N-butyl-N-(2-fluorobenzyl)-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]propanamide

理论计算性质

JChem

• Acid pKa: 8.445631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6333702
• LogD (pH = 7.4): 3.6008058
• Log P: 3.6338067
• 摩尔折射率: 104.1324 cm^3
• 极化性: 39.207977 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.61
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 8