2-({2-[4-(2-ethylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}amino)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 426287
• 分子式: C15H18N8O
• 平均质量: 326.35642
• 单一同位素质量: 326.16035724
• SMILES: c1(nnn(c1)CCNc1[nH]c(=O)cc(n1)C)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)c1nnn(c1)CCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C15H18N8O/c1-3-13-17-7-11(8-18-13)12-9-23(22-21-12)5-4-16-15-19-10(2)6-14(24)20-15/h6-9H,3-5H2,1-2H3,(H2,16,19,20,24)
• InChIKey: IOVHXTXVXKDNGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[4-(2-ethylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}amino)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-({2-[4-(2-ethylpyrimidin-5-yl)-1,2,3-triazol-1-yl]ethyl}amino)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-({2-[4-(2-ethylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}amino)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.101365
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.015876
• LogD (pH = 7.4): 1.034271
• Log P: 1.0425001
• 摩尔折射率: 100.7714 cm^3
• 极化性: 33.966743 Å^3
• 极化表面积: 109.98 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: 2
• Log P: -0.59
• LOG S: -2.39
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 6