3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 380476
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N(Cc1c(C)cccc1)CC=C)C)O
• Canonical SMILES: C=CCN(C(=O)CCc1c(C)nc(nc1C)O)Cc1ccccc1C
• InChI: InChI=1S/C20H25N3O2/c1-5-12-23(13-17-9-7-6-8-14(17)2)19(24)11-10-18-15(3)21-20(25)22-16(18)4/h5-9H,1,10-13H2,2-4H3,(H,21,22,25)
• InChIKey: BFVBLXYLYKGQPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-(2-methylbenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3795605
• LogD (pH = 7.4): 3.3795667
• Log P: 3.3795674
• 摩尔折射率: 100.1729 cm^3
• 极化性: 37.890327 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.54
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7