4-hydroxy-N-methyl-N-[3-(2-methylphenoxy)propyl]-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 693472
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c(nc(nc1)c1ccccc1)O)C(=O)N(CCCOc1c(C)cccc1)C
• Canonical SMILES: Oc1nc(ncc1C(=O)N(CCCOc1ccccc1C)C)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-16-9-6-7-12-19(16)28-14-8-13-25(2)22(27)18-15-23-20(24-21(18)26)17-10-4-3-5-11-17/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,23,24,26)
• InChIKey: KZJOFZOHKXXKGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-N-[3-(2-methylphenoxy)propyl]-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-N-[3-(2-methylphenoxy)propyl]-2-phenylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-N-[3-(2-methylphenoxy)propyl]-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.786404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8153353
• LogD (pH = 7.4): 4.8151655
• Log P: 4.815339
• 摩尔折射率: 119.7584 cm^3
• 极化性: 41.66208 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 3.24
• LOG S: -4.72
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7