2-[5-(2-amino-4-methylpyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 464161
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(n(nc(n1)Cc1ccc(cc1)OC)CC(=O)O)c1c(nc(nc1)N)C
• Canonical SMILES: COc1ccc(cc1)Cc1nn(c(n1)c1cnc(nc1C)N)CC(=O)O
• InChI: InChI=1S/C17H18N6O3/c1-10-13(8-19-17(18)20-10)16-21-14(22-23(16)9-15(24)25)7-11-3-5-12(26-2)6-4-11/h3-6,8H,7,9H2,1-2H3,(H,24,25)(H2,18,19,20)
• InChIKey: NOELOBGXVNIATB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-amino-4-methylpyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(2-amino-4-methylpyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-(2-amino-4-methylpyrimidin-5-yl)-3-(4-methoxybenzyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.816046
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.6223053
• LogD (pH = 7.4): -1.9937131
• Log P: 0.71082354
• 摩尔折射率: 117.0334 cm^3
• 极化性: 35.750317 Å^3
• 极化表面积: 129.04 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: 7
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.86
• 极化表面积: 129.04 Å^2
• 可自由旋转的化学键: 6