N-[2-(3,5-dimethoxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 753945
• 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)c(ncnc1)C
• Canonical SMILES: COc1cc(CCNC(=O)c2cncnc2C)cc(c1)OC
• InChI: InChI=1S/C16H19N3O3/c1-11-15(9-17-10-19-11)16(20)18-5-4-12-6-13(21-2)8-14(7-12)22-3/h6-10H,4-5H2,1-3H3,(H,18,20)
• InChIKey: QGFSXOZESVMWBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethoxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethoxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide
• 别名: N-[2-(3,5-dimethoxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.244149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95319086
• LogD (pH = 7.4): 0.9532129
• Log P: 0.95321375
• 摩尔折射率: 83.5829 cm^3
• 极化性: 31.468456 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: 1.03
• LOG S: -2.28
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6