N-[(2,4-dimethoxyphenyl)methyl]-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 707950
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)NCc2c(cc(cc2)OC)OC)c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C17H21N3O3/c1-4-5-15-14(10-18-11-20-15)17(21)19-9-12-6-7-13(22-2)8-16(12)23-3/h6-8,10-11H,4-5,9H2,1-3H3,(H,19,21)
• InChIKey: GWHRIXJHPLLPTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-4-propylpyrimidine-5-carboxamide
• 别名: N-(2,4-dimethoxybenzyl)-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.138478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8096406
• LogD (pH = 7.4): 1.8096561
• Log P: 1.8096571
• 摩尔折射率: 88.0558 cm^3
• 极化性: 33.302685 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.35
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 7