4-hydroxy-N-{3-[methyl(phenyl)amino]propyl}-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 705958
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c(c(C(=O)NCCCN(c2ccccc2)C)cnc1c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-16-9-11-17(12-10-16)20-24-15-19(22(28)25-20)21(27)23-13-6-14-26(2)18-7-4-3-5-8-18/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,27)(H,24,25,28)
• InChIKey: XUGAPYKMWAOXDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{3-[methyl(phenyl)amino]propyl}-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{3-[methyl(phenyl)amino]propyl}-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(4-methylphenyl)-N-{3-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.797696
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.7098317
• LogD (pH = 7.4): 4.973382
• Log P: 4.9782405
• 摩尔折射率: 122.8271 cm^3
• 极化性: 42.126842 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 4.2
• LOG S: -5.53
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7