N-methyl-N-[3-(3-methylphenoxy)propyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 492665
• 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(CCCOc1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)OCCCN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-17-8-6-11-20(14-17)28-13-7-12-26(2)21(27)18-15-23-22(24-16-18)25-19-9-4-3-5-10-19/h3-6,8-11,14-16H,7,12-13H2,1-2H3,(H,23,24,25)
• InChIKey: CQMKZZFHSVJEIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(3-methylphenoxy)propyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-[3-(3-methylphenoxy)propyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-methyl-N-[3-(3-methylphenoxy)propyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.814969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.683865
• LogD (pH = 7.4): 3.6838686
• Log P: 3.6838703
• 摩尔折射率: 110.4851 cm^3
• 极化性: 41.507275 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.37
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8