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

• ChemBase编号: 401087
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1(c(=O)nc(cc1C)C)Cc1n(ncn1)c1cc2c(cc1)CCC2
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)Cc1ncnn1c1ccc2c(c1)CCC2
• InChI: InChI=1S/C18H19N5O/c1-12-8-13(2)22(18(24)21-12)10-17-19-11-20-23(17)16-7-6-14-4-3-5-15(14)9-16/h6-9,11H,3-5,10H2,1-2H3
• InChIKey: DUCDYQWULNTQCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2398636
• LogD (pH = 7.4): 2.240039
• Log P: 2.2400415
• 摩尔折射率: 94.6277 cm^3
• 极化性: 35.012123 Å^3
• 极化表面积: 63.38 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.58
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3