N-ethyl-N-[1-(4-methoxyphenyl)propan-2-yl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 762004
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(c1c(nc(nc1)C)C)N(C(Cc1ccc(cc1)OC)C)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1C)C)C(Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C19H25N3O2/c1-6-22(19(23)18-12-20-15(4)21-14(18)3)13(2)11-16-7-9-17(24-5)10-8-16/h7-10,12-13H,6,11H2,1-5H3
• InChIKey: DUTIECNBPRWXIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5683792
• LogD (pH = 7.4): 2.5686288
• Log P: 2.568632
• 摩尔折射率: 95.8082 cm^3
• 极化性: 36.22089 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: 2.4
• LOG S: -3.64
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6