N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 397616
• 分子式: C15H15N7O2
• 平均质量: 325.3253
• 单一同位素质量: 325.12872276
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCc1nc(cc(n1)O)N
• Canonical SMILES: Nc1nc(CCNC(=O)c2nnn(c2)c2ccccc2)nc(c1)O
• InChI: InChI=1S/C15H15N7O2/c16-12-8-14(23)19-13(18-12)6-7-17-15(24)11-9-22(21-20-11)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,17,24)(H3,16,18,19,23)
• InChIKey: HYVSXUPDBBXKGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.498007
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.5133048
• LogD (pH = 7.4): 1.5135934
• Log P: 1.5136298
• 摩尔折射率: 89.1751 cm^3
• 极化性: 32.643295 Å^3
• 极化表面积: 131.84 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: 6
• 质子供体: 3
• Log P: -0.19
• LOG S: -2.72
• 极化表面积: 131.84 Å^2
• 可自由旋转的化学键: 5