3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propanamide

• ChemBase编号: 591719
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N[C@@H](c1cc(OC)ccc1)C)C)O
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)CCc1c(C)nc(nc1C)O)C
• InChI: InChI=1S/C18H23N3O3/c1-11(14-6-5-7-15(10-14)24-4)19-17(22)9-8-16-12(2)20-18(23)21-13(16)3/h5-7,10-11H,8-9H2,1-4H3,(H,19,22)(H,20,21,23)/t11-/m1/s1
• InChIKey: ODCJVXZRAOIASS-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.354641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.170117
• LogD (pH = 7.4): 2.170123
• Log P: 2.1701238
• 摩尔折射率: 91.9543 cm^3
• 极化性: 35.209427 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.6
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6