N-[1-(2-methoxyphenyl)propan-2-yl]-N,2-dimethyl-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 844937
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(C(=O)N(C(Cc2c(OC)cccc2)C)C)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: COc1ccccc1CC(N(C(=O)c1cnc(nc1c1ccccc1)C)C)C
• InChI: InChI=1S/C23H25N3O2/c1-16(14-19-12-8-9-13-21(19)28-4)26(3)23(27)20-15-24-17(2)25-22(20)18-10-6-5-7-11-18/h5-13,15-16H,14H2,1-4H3
• InChIKey: WZLNJQSQGPTEGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyphenyl)propan-2-yl]-N,2-dimethyl-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(2-methoxyphenyl)propan-2-yl]-N,2-dimethyl-4-phenylpyrimidine-5-carboxamide
• 别名: N-[2-(2-methoxyphenyl)-1-methylethyl]-N,2-dimethyl-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.062026
• LogD (pH = 7.4): 4.0621853
• Log P: 4.062187
• 摩尔折射率: 111.2323 cm^3
• 极化性: 43.597313 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6