2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 545159
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)NCc1c(n2ncnc2)cccc1)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(=O)[nH]1)C)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C17H18N6O2S/c1-11-7-15(24)22-17(21-11)26-12(2)16(25)19-8-13-5-3-4-6-14(13)23-10-18-9-20-23/h3-7,9-10,12H,8H2,1-2H3,(H,19,25)(H,21,22,24)
• InChIKey: CUPPFRFZNJZDGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.695647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3424854
• LogD (pH = 7.4): 1.3238801
• Log P: 1.3428285
• 摩尔折射率: 102.6815 cm^3
• 极化性: 38.376846 Å^3
• 极化表面积: 101.27 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: 1.07
• LOG S: -2.81
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6