5-[1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 459287
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c2c(=O)[nH]c(nc2)C(C)C)n(nc(n1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: Cc1nn(c(n1)c1cnc([nH]c1=O)C(C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H21N5O/c1-11(2)17-20-10-16(19(25)22-17)18-21-12(3)23-24(18)15-8-13-6-4-5-7-14(13)9-15/h4-7,10-11,15H,8-9H2,1-3H3,(H,20,22,25)
• InChIKey: JFTCZBVCEPDSOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[2-(2,3-dihydro-1H-inden-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-isopropyl-3H-pyrimidin-4-one
• 别名: 5-[1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-isopropylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.007251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4725156
• LogD (pH = 7.4): 3.4629672
• Log P: 3.4726422
• 摩尔折射率: 107.5297 cm^3
• 极化性: 36.099503 Å^3
• 极化表面积: 72.17 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: 1
• Log P: 2.17
• LOG S: -3.5
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3