6-{1-benzyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 738152
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(c2n(c(=O)n(c(=O)c2)C)C)n(nc(n1)CCSC)Cc1ccccc1
• Canonical SMILES: CSCCc1nn(c(n1)c1cc(=O)n(c(=O)n1C)C)Cc1ccccc1
• InChI: InChI=1S/C18H21N5O2S/c1-21-14(11-16(24)22(2)18(21)25)17-19-15(9-10-26-3)20-23(17)12-13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3
• InChIKey: LABOUEOZXWLXFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-benzyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{2-benzyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{1-benzyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1670616
• LogD (pH = 7.4): 2.1670644
• Log P: 2.1670644
• 摩尔折射率: 115.3187 cm^3
• 极化性: 38.70208 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 2.83
• LOG S: -4.32
• 极化表面积: 74.71 Å^2
• 可自由旋转的化学键: 6