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

• ChemBase编号: 506603
• 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)C)Cc1n(nc(n1)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1nn(c(n1)Cc1c(C)nc([nH]c1=O)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H19N5O3/c1-10-14(18(24)21-11(2)19-10)9-17-20-12(3)22-23(17)13-4-5-15-16(8-13)26-7-6-25-15/h4-5,8H,6-7,9H2,1-3H3,(H,19,21,24)
• InChIKey: FLQVXNRYDFSZRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.22005
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.107283
• LogD (pH = 7.4): 1.1014322
• Log P: 1.1073902
• 摩尔折射率: 96.7649 cm^3
• 极化性: 36.46996 Å^3
• 极化表面积: 90.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.88
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 3