1-[4-methyl-2-({[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)pyrimidin-5-yl]ethan-1-one

• ChemBase编号: 495486
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c1(c(nc(nc1)NCc1ccc(n2ncnc2)cc1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C16H16N6O/c1-11-15(12(2)23)8-19-16(21-11)18-7-13-3-5-14(6-4-13)22-10-17-9-20-22/h3-6,8-10H,7H2,1-2H3,(H,18,19,21)
• InChIKey: RUPGCJIZEYFFGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-({[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)pyrimidin-5-yl]ethan-1-one
• IUPAC传统名: 1-[4-methyl-2-({[4-(1,2,4-triazol-1-yl)phenyl]methyl}amino)pyrimidin-5-yl]ethanone
• 别名: 1-(4-methyl-2-{[4-(1H-1,2,4-triazol-1-yl)benzyl]amino}pyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.112758
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0121127
• LogD (pH = 7.4): 1.0140643
• Log P: 1.0140892
• 摩尔折射率: 90.0048 cm^3
• 极化性: 32.807716 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.36
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5