2-{3-methyl-5-[2-(morpholin-4-yl)pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 365321
• 分子式: C13H16N6O3
• 平均质量: 304.30454
• 单一同位素质量: 304.1283884
• SMILES: n1(c(nc(n1)C)c1cnc(nc1)N1CCOCC1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1c1cnc(nc1)N1CCOCC1)C
• InChI: InChI=1S/C13H16N6O3/c1-9-16-12(19(17-9)8-11(20)21)10-6-14-13(15-7-10)18-2-4-22-5-3-18/h6-7H,2-5,8H2,1H3,(H,20,21)
• InChIKey: WYXWJKMOWTYHSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-5-[2-(morpholin-4-yl)pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-methyl-5-[2-(morpholin-4-yl)pyrimidin-5-yl]-1,2,4-triazol-1-yl}acetic acid
• 别名: [3-methyl-5-(2-morpholin-4-ylpyrimidin-5-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.1560965
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.0596826
• LogD (pH = 7.4): -3.1889653
• Log P: 0.005633318
• 摩尔折射率: 100.0595 cm^3
• 极化性: 29.275541 Å^3
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.61
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 4