3-(2-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}ethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 509341
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1(c(=O)[nH]nc1CCNc1nc(c2c(O)cccc2)nc(c1)C)C
• Canonical SMILES: Cc1cc(NCCc2n[nH]c(=O)n2C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C16H18N6O2/c1-10-9-13(17-8-7-14-20-21-16(24)22(14)2)19-15(18-10)11-5-3-4-6-12(11)23/h3-6,9,23H,7-8H2,1-2H3,(H,21,24)(H,17,18,19)
• InChIKey: UKBQBEFFGJZPIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}ethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(2-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}ethyl)-4-methyl-2H-1,2,4-triazol-3-one
• 别名: 5-(2-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}ethyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 7.357768
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.4062657
• LogD (pH = 7.4): 2.404289
• Log P: 2.5860405
• 摩尔折射率: 101.4157 cm^3
• 极化性: 33.889267 Å^3
• 极化表面积: 102.74 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: 3
• Log P: 0.43
• LOG S: -2.45
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 5