N-butyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 655453
• 分子式: C18H25N3O2S2
• 平均质量: 379.54
• 单一同位素质量: 379.13881906
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N(Cc1c(ccs1)C)CCCC)C
• Canonical SMILES: CCCCN(C(=O)C(Sc1nc(C)cc(=O)[nH]1)C)Cc1sccc1C
• InChI: InChI=1S/C18H25N3O2S2/c1-5-6-8-21(11-15-12(2)7-9-24-15)17(23)14(4)25-18-19-13(3)10-16(22)20-18/h7,9-10,14H,5-6,8,11H2,1-4H3,(H,19,20,22)
• InChIKey: OHTTZJXKUWFGDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: N-butyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]propanamide
• 别名: N-butyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-[(3-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.695631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9171607
• LogD (pH = 7.4): 3.8984597
• Log P: 3.9174075
• 摩尔折射率: 105.8471 cm^3
• 极化性: 39.959476 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: 3.06
• LOG S: -4.58
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 8