2-methoxy-N-[(4-methoxyphenyl)methyl]-N-propylpyrimidine-5-carboxamide

• ChemBase编号: 749294
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: C(=O)(c1cnc(nc1)OC)N(Cc1ccc(cc1)OC)CCC
• Canonical SMILES: CCCN(C(=O)c1cnc(nc1)OC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C17H21N3O3/c1-4-9-20(12-13-5-7-15(22-2)8-6-13)16(21)14-10-18-17(23-3)19-11-14/h5-8,10-11H,4,9,12H2,1-3H3
• InChIKey: YNECYTVNYSWQAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(4-methoxyphenyl)methyl]-N-propylpyrimidine-5-carboxamide
• IUPAC传统名: 2-methoxy-N-[(4-methoxyphenyl)methyl]-N-propylpyrimidine-5-carboxamide
• 别名: 2-methoxy-N-(4-methoxybenzyl)-N-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3149745
• LogD (pH = 7.4): 2.3149748
• Log P: 2.3149748
• 摩尔折射率: 88.3517 cm^3
• 极化性: 33.387566 Å^3
• 极化表面积: 64.55 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: 0
• Log P: 2.63
• LOG S: -3.75
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7