2-cyclopropyl-5-[1-(2-hydroxyethyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 337080
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: c1(c2c(=O)[nH]c(nc2)C2CC2)nc(nn1CCO)CCSC
• Canonical SMILES: OCCn1nc(nc1c1cnc([nH]c1=O)C1CC1)CCSC
• InChI: InChI=1S/C14H19N5O2S/c1-22-7-4-11-16-13(19(18-11)5-6-20)10-8-15-12(9-2-3-9)17-14(10)21/h8-9,20H,2-7H2,1H3,(H,15,17,21)
• InChIKey: TZULLJLQQUSCBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[1-(2-hydroxyethyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-[2-(2-hydroxyethyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-{1-(2-hydroxyethyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.002195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1893619
• LogD (pH = 7.4): 1.1797019
• Log P: 1.1894886
• 摩尔折射率: 96.7536 cm^3
• 极化性: 32.242725 Å^3
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.5
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7