1-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase编号: 648644
• 分子式: C12H18N8O2
• 平均质量: 306.32372
• 单一同位素质量: 306.15527186
• SMILES: c1(nnn(c1)CCC)NC(=O)NCCc1nc(cc(n1)O)N
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C12H18N8O2/c1-2-5-20-7-10(18-19-20)17-12(22)14-4-3-9-15-8(13)6-11(21)16-9/h6-7H,2-5H2,1H3,(H2,14,17,22)(H3,13,15,16,21)
• InChIKey: WFBKMNBLPAUCKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC传统名: 1-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(1-propyl-1,2,3-triazol-4-yl)urea
• 别名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-N'-(1-propyl-1H-1,2,3-triazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.894917
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.2259297
• LogD (pH = 7.4): 1.2261187
• Log P: 1.226257
• 摩尔折射率: 94.1362 cm^3
• 极化性: 29.253534 Å^3
• 极化表面积: 143.87 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: 6
• 质子供体: 4
• Log P: -1.06
• LOG S: -1.84
• 极化表面积: 143.87 Å^2
• 可自由旋转的化学键: 6