N-(2,3-dihydro-1H-inden-2-yl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

• ChemBase编号: 550322
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(nc(c(c(n1)C)CCC(=O)NC1Cc2c(C1)cccc2)C)O
• Canonical SMILES: O=C(NC1Cc2c(C1)cccc2)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H21N3O2/c1-11-16(12(2)20-18(23)19-11)7-8-17(22)21-15-9-13-5-3-4-6-14(13)10-15/h3-6,15H,7-10H2,1-2H3,(H,21,22)(H,19,20,23)
• InChIKey: JAPRJHYGDTVEOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.359287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.29953
• LogD (pH = 7.4): 2.2995362
• Log P: 2.2995367
• 摩尔折射率: 88.8071 cm^3
• 极化性: 33.797253 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.61
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4