N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 845228
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C(=O)NC(COc2c(cccc2C)C)C)c(nc(nc1)C)C
• Canonical SMILES: CC(NC(=O)c1cnc(nc1C)C)COc1c(C)cccc1C
• InChI: InChI=1S/C18H23N3O2/c1-11-7-6-8-12(2)17(11)23-10-13(3)20-18(22)16-9-19-15(5)21-14(16)4/h6-9,13H,10H2,1-5H3,(H,20,22)
• InChIKey: IRGGKDOVRNHCCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2,4-dimethylpyrimidine-5-carboxamide
• 别名: N-[2-(2,6-dimethylphenoxy)-1-methylethyl]-2,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.691079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7772033
• LogD (pH = 7.4): 2.7774584
• Log P: 2.7774618
• 摩尔折射率: 90.9667 cm^3
• 极化性: 34.230965 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.86
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5