N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 622926
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(=O)n(CC(=O)N(CCCSc2ccc(cc2)C)C)cccn1
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)Cn1cccnc1=O)C
• InChI: InChI=1S/C17H21N3O2S/c1-14-5-7-15(8-6-14)23-12-4-10-19(2)16(21)13-20-11-3-9-18-17(20)22/h3,5-9,11H,4,10,12-13H2,1-2H3
• InChIKey: TZJGRLLYROINMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-methyl-N-{3-[(4-methylphenyl)thio]propyl}-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.270973
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5952035
• LogD (pH = 7.4): 1.5952036
• Log P: 1.5952036
• 摩尔折射率: 94.4794 cm^3
• 极化性: 35.727013 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.09
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7