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

• ChemBase编号: 846170
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(nc2c(c(c1)C)cccc2)SC(C(=O)NCc1cc(=O)[nH]cn1)C
• Canonical SMILES: O=C(C(Sc1cc(C)c2c(n1)cccc2)C)NCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C18H18N4O2S/c1-11-7-17(22-15-6-4-3-5-14(11)15)25-12(2)18(24)19-9-13-8-16(23)21-10-20-13/h3-8,10,12H,9H2,1-2H3,(H,19,24)(H,20,21,23)
• InChIKey: GFEHITLKWXDKHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.422288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.130769
• LogD (pH = 7.4): 2.1314106
• Log P: 2.1351008
• 摩尔折射率: 99.4986 cm^3
• 极化性: 38.66976 Å^3
• 极化表面积: 83.45 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: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.62
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5