N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 585576
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N(CCC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C21H22N4O2/c1-25(13-12-19(26)16-8-4-2-5-9-16)20(27)17-14-22-21(23-15-17)24-18-10-6-3-7-11-18/h2-11,14-15,19,26H,12-13H2,1H3,(H,22,23,24)
• InChIKey: QWBPZCVDGRLSKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(3-hydroxy-3-phenylpropyl)-N-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.804838
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6205323
• LogD (pH = 7.4): 2.6205359
• Log P: 2.6205375
• 摩尔折射率: 105.4668 cm^3
• 极化性: 39.679943 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: 1.46
• LOG S: -3.09
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7