N-[2-(3,5-dimethoxyphenyl)ethyl]-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 425630
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(C(=O)NCCc2cc(cc(c2)OC)OC)cnc(nc1)C
• Canonical SMILES: COc1cc(CCNC(=O)c2cnc(nc2)C)cc(c1)OC
• InChI: InChI=1S/C16H19N3O3/c1-11-18-9-13(10-19-11)16(20)17-5-4-12-6-14(21-2)8-15(7-12)22-3/h6-10H,4-5H2,1-3H3,(H,17,20)
• InChIKey: GLKPHTFGMYSBSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethoxyphenyl)ethyl]-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethoxyphenyl)ethyl]-2-methylpyrimidine-5-carboxamide
• 别名: N-[2-(3,5-dimethoxyphenyl)ethyl]-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.217659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1759356
• LogD (pH = 7.4): 1.1759536
• Log P: 1.1759545
• 摩尔折射率: 83.6158 cm^3
• 极化性: 31.46926 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.13
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6