5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 848786
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(n(nc(n1)CC(C)C)c1cc2c(OCCO2)cc1)c1c(=O)[nH]cnc1
• Canonical SMILES: CC(Cc1nn(c(n1)c1cnc[nH]c1=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H19N5O3/c1-11(2)7-16-21-17(13-9-19-10-20-18(13)24)23(22-16)12-3-4-14-15(8-12)26-6-5-25-14/h3-4,8-11H,5-7H2,1-2H3,(H,19,20,24)
• InChIKey: BMWQHCRCFKSXNO-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-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-3H-pyrimidin-4-one
• 别名: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isobutyl-1H-1,2,4-triazol-5-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.206841
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6011462
• LogD (pH = 7.4): 2.5950863
• Log P: 2.6012266
• 摩尔折射率: 95.6826 cm^3
• 极化性: 36.541454 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: 2.34
• LOG S: -3.78
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 4