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

• ChemBase编号: 703145
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)NCc1nccc(c1)OC)C
• Canonical SMILES: COc1ccnc(c1)CNC(=O)C(Sc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C15H18N4O3S/c1-9-6-13(20)19-15(18-9)23-10(2)14(21)17-8-11-7-12(22-3)4-5-16-11/h4-7,10H,8H2,1-3H3,(H,17,21)(H,18,19,20)
• InChIKey: BERRTHOHUVOFCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.6959505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3375545
• LogD (pH = 7.4): 0.62478
• Log P: 0.64965785
• 摩尔折射率: 88.9298 cm^3
• 极化性: 33.827663 Å^3
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.27
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6