5-({1-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 561987
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1(c(=O)c(c[nH]c1=O)Cc1n(ncn1)Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)Cn1ncnc1Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H19N5O2/c1-3-12-4-6-13(7-5-12)10-22-15(19-11-20-22)8-14-9-18-17(24)21(2)16(14)23/h4-7,9,11H,3,8,10H2,1-2H3,(H,18,24)
• InChIKey: NALMMJUGNVQXNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({1-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-({2-[(4-ethylphenyl)methyl]-1,2,4-triazol-3-yl}methyl)-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{[1-(4-ethylbenzyl)-1H-1,2,4-triazol-5-yl]methyl}-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.648357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6316472
• LogD (pH = 7.4): 1.6314791
• Log P: 1.6317223
• 摩尔折射率: 101.6768 cm^3
• 极化性: 33.730167 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.51
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 5