N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-4-[(pyridin-2-ylsulfanyl)methyl]benzamide

• ChemBase编号: 549812
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: c1c(=O)[nH]cnc1CNC(=O)c1ccc(CSc2ncccc2)cc1
• Canonical SMILES: O=c1[nH]cnc(c1)CNC(=O)c1ccc(cc1)CSc1ccccn1
• InChI: InChI=1S/C18H16N4O2S/c23-16-9-15(21-12-22-16)10-20-18(24)14-6-4-13(5-7-14)11-25-17-3-1-2-8-19-17/h1-9,12H,10-11H2,(H,20,24)(H,21,22,23)
• InChIKey: ZUTONTRZNZALMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-4-[(pyridin-2-ylsulfanyl)methyl]benzamide
• IUPAC传统名: N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-4-[(pyridin-2-ylsulfanyl)methyl]benzamide
• 别名: N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-4-[(pyridin-2-ylthio)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.422304
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7859299
• LogD (pH = 7.4): 1.7855399
• Log P: 1.7892168
• 摩尔折射率: 99.5711 cm^3
• 极化性: 36.93457 Å^3
• 极化表面积: 83.45 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: 4
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.29
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6