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

• ChemBase编号: 505998
• 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(c1ccc(cc1)OC)CC)CC
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)c1cnc(nc1C)C)CC)CC
• InChI: InChI=1S/C19H25N3O2/c1-6-18(15-8-10-16(24-5)11-9-15)22(7-2)19(23)17-12-20-14(4)21-13(17)3/h8-12,18H,6-7H2,1-5H3
• InChIKey: FXOBRBVUWYHOQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[1-(4-methoxyphenyl)propyl]-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-N-[1-(4-methoxyphenyl)propyl]-2,4-dimethylpyrimidine-5-carboxamide
• 别名: N-ethyl-N-[1-(4-methoxyphenyl)propyl]-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): 2.7872899
• LogD (pH = 7.4): 2.7875383
• Log P: 2.7875414
• 摩尔折射率: 95.5772 cm^3
• 极化性: 36.218357 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: 3.02
• LOG S: -4.17
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6