5-[1-(2,3-dihydro-1H-inden-4-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 732895
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(n(nc(n1)C)c1c2c(ccc1)CCC2)c1c(=O)[nH]c(=O)n(c1)C
• Canonical SMILES: Cc1nn(c(n1)c1cn(C)c(=O)[nH]c1=O)c1cccc2c1CCC2
• InChI: InChI=1S/C17H17N5O2/c1-10-18-15(13-9-21(2)17(24)19-16(13)23)22(20-10)14-8-4-6-11-5-3-7-12(11)14/h4,6,8-9H,3,5,7H2,1-2H3,(H,19,23,24)
• InChIKey: BPKBRFPNSCSHRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1H-inden-4-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-(2,3-dihydro-1H-inden-4-yl)-5-methyl-1,2,4-triazol-3-yl]-1-methyl-3H-pyrimidine-2,4-dione
• 别名: 5-[1-(2,3-dihydro-1H-inden-4-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.528604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6436145
• LogD (pH = 7.4): 2.6404653
• Log P: 2.6436553
• 摩尔折射率: 89.8367 cm^3
• 极化性: 33.664764 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.15
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 2