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

• ChemBase编号: 704299
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(n(nc(n1)C1CC1)c1cc2c(OCCO2)cc1)Cc1c(=O)[nH]c(nc1C)C
• Canonical SMILES: Cc1nc(C)[nH]c(=O)c1Cc1nc(nn1c1ccc2c(c1)OCCO2)C1CC1
• InChI: InChI=1S/C20H21N5O3/c1-11-15(20(26)22-12(2)21-11)10-18-23-19(13-3-4-13)24-25(18)14-5-6-16-17(9-14)28-8-7-27-16/h5-6,9,13H,3-4,7-8,10H2,1-2H3,(H,21,22,26)
• InChIKey: QIPBEQCOZBJJER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-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): 1.8224884
• LogD (pH = 7.4): 1.8166294
• Log P: 1.8225874
• 摩尔折射率: 104.1641 cm^3
• 极化性: 39.42079 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: 1.96
• LOG S: -3.64
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 4