4-hydroxy-N-[(2-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 531587
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)CCCOC)c(nc(nc1)C)O
• Canonical SMILES: COCCCN(C(=O)c1cnc(nc1O)C)Cc1ccccc1OC
• InChI: InChI=1S/C18H23N3O4/c1-13-19-11-15(17(22)20-13)18(23)21(9-6-10-24-2)12-14-7-4-5-8-16(14)25-3/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(H,19,20,22)
• InChIKey: YBIFTVNAPHHPIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(2-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(2-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2-methylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-methoxybenzyl)-N-(3-methoxypropyl)-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.936418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2842345
• LogD (pH = 7.4): 2.2841172
• Log P: 2.28424
• 摩尔折射率: 95.4976 cm^3
• 极化性: 35.789585 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.21
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 8