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

• ChemBase编号: 698460
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(nc(nn1CC)Cc1sccc1)Cn1c(=O)nc(cc1C)C
• Canonical SMILES: CCn1nc(nc1Cn1c(C)cc(nc1=O)C)Cc1cccs1
• InChI: InChI=1S/C16H19N5OS/c1-4-21-15(10-20-12(3)8-11(2)17-16(20)22)18-14(19-21)9-13-6-5-7-23-13/h5-8H,4,9-10H2,1-3H3
• InChIKey: ODTOVYSDDYPDJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-ethyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{[2-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{[1-ethyl-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5291922
• LogD (pH = 7.4): 2.5294032
• Log P: 2.529406
• 摩尔折射率: 103.273 cm^3
• 极化性: 33.74935 Å^3
• 极化表面积: 63.38 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: 0
• Log P: 1.3
• LOG S: -2.71
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 5