2-[5-(2,6-dimethylpyrimidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 667040
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)CC(=O)O)c1nc(nc(c1)C)C
• Canonical SMILES: CN1CCC(CC1)Cc1nc(n(n1)CC(=O)O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C17H24N6O2/c1-11-8-14(19-12(2)18-11)17-20-15(21-23(17)10-16(24)25)9-13-4-6-22(3)7-5-13/h8,13H,4-7,9-10H2,1-3H3,(H,24,25)
• InChIKey: ZSCHMRWHPGCGPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,6-dimethylpyrimidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(2,6-dimethylpyrimidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {5-(2,6-dimethylpyrimidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5405488
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3820497
• LogD (pH = 7.4): -1.3881732
• Log P: -1.3796136
• 摩尔折射率: 115.7557 cm^3
• 极化性: 36.10065 Å^3
• 极化表面积: 97.03 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: 7
• 质子供体: 1
• Log P: 1.66
• LOG S: -5.2
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5