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

• ChemBase编号: 769234
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCc1nc(cc(n1)O)N
• Canonical SMILES: Nc1nc(CCNC(=O)c2nnn(c2)CCc2ccccc2)nc(c1)O
• InChI: InChI=1S/C17H19N7O2/c18-14-10-16(25)21-15(20-14)6-8-19-17(26)13-11-24(23-22-13)9-7-12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H,19,26)(H3,18,20,21,25)
• InChIKey: UVYPLKSLWNCLAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.564539
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.8618695
• LogD (pH = 7.4): 1.8621626
• Log P: 1.8621944
• 摩尔折射率: 109.0844 cm^3
• 极化性: 35.508778 Å^3
• 极化表面积: 131.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.18
• LOG S: -2.93
• 极化表面积: 131.84 Å^2
• 可自由旋转的化学键: 7