N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 822557
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N(CCOc1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(OCCN(C(=O)c2cnc(nc2)Nc2ccccc2)C)cc(c1)C
• InChI: InChI=1S/C22H24N4O2/c1-16-11-17(2)13-20(12-16)28-10-9-26(3)21(27)18-14-23-22(24-15-18)25-19-7-5-4-6-8-19/h4-8,11-15H,9-10H2,1-3H3,(H,23,24,25)
• InChIKey: JWZOSGBFVFTCPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.81347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1373267
• LogD (pH = 7.4): 4.1373305
• Log P: 4.137332
• 摩尔折射率: 110.6609 cm^3
• 极化性: 41.429874 Å^3
• 极化表面积: 67.35 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: 2.97
• LOG S: -4.48
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7