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

• ChemBase编号: 850131
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: n1(c(=O)c(c[nH]c1=O)Cc1nc(nn1CC)Cc1sccc1)C
• Canonical SMILES: CCn1nc(nc1Cc1c[nH]c(=O)n(c1=O)C)Cc1cccs1
• InChI: InChI=1S/C15H17N5O2S/c1-3-20-13(7-10-9-16-15(22)19(2)14(10)21)17-12(18-20)8-11-5-4-6-23-11/h4-6,9H,3,7-8H2,1-2H3,(H,16,22)
• InChIKey: FMKDRRVXMGUKRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.648365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7949287
• LogD (pH = 7.4): 1.7947272
• Log P: 1.7949706
• 摩尔折射率: 98.4068 cm^3
• 极化性: 32.44523 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: 1.73
• LOG S: -3.09
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 5