2-(dimethylamino)-N-[3-(4-methoxyphenoxy)propyl]-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 749236
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(C(=O)N(CCCOc2ccc(cc2)OC)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: COc1ccc(cc1)OCCCN(C(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C19H26N4O3/c1-14-17(13-20-19(21-14)22(2)3)18(24)23(4)11-6-12-26-16-9-7-15(25-5)8-10-16/h7-10,13H,6,11-12H2,1-5H3
• InChIKey: FBWQRLIWHCWJNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[3-(4-methoxyphenoxy)propyl]-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[3-(4-methoxyphenoxy)propyl]-N,4-dimethylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-[3-(4-methoxyphenoxy)propyl]-N,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8112928
• LogD (pH = 7.4): 1.8122537
• Log P: 1.812266
• 摩尔折射率: 102.441 cm^3
• 极化性: 38.12942 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.05
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 8