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

• ChemBase编号: 743754
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(c(=O)[nH]c(nc1C)CC)Cc1n(nc(n1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)Cc1nc(nn1c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H19N5O3/c1-4-16-19-10(2)13(18(24)21-16)8-17-20-11(3)22-23(17)12-5-6-14-15(7-12)26-9-25-14/h5-7H,4,8-9H2,1-3H3,(H,19,21,24)
• InChIKey: RWOARWOYEVDPFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(2H-1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-2-ethyl-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{[2-(2H-1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]methyl}-2-ethyl-6-methyl-3H-pyrimidin-4-one
• 别名: 5-{[1-(1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-2-ethyl-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.1907215
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0090404
• LogD (pH = 7.4): 2.002782
• Log P: 2.0091527
• 摩尔折射率: 96.2013 cm^3
• 极化性: 36.467754 Å^3
• 极化表面积: 90.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.83
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 4