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

• ChemBase编号: 657052
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nnn(c1)CCNc1[nH]c(=O)cc(n1)C)C(c1ccccc1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCn1nnc(c1)C(c1ccccc1)C
• InChI: InChI=1S/C17H20N6O/c1-12-10-16(24)20-17(19-12)18-8-9-23-11-15(21-22-23)13(2)14-6-4-3-5-7-14/h3-7,10-11,13H,8-9H2,1-2H3,(H2,18,19,20,24)
• InChIKey: CCZNTQMPUVKBHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101343
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.029522
• LogD (pH = 7.4): 2.0437255
• Log P: 2.0516207
• 摩尔折射率: 103.9795 cm^3
• 极化性: 34.377323 Å^3
• 极化表面积: 84.2 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: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.86
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6