N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 608537
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(ncc(C(=O)NCC(c2cc(OC)ccc2)O)cn1)Nc1ccccc1
• Canonical SMILES: COc1cccc(c1)C(CNC(=O)c1cnc(nc1)Nc1ccccc1)O
• InChI: InChI=1S/C20H20N4O3/c1-27-17-9-5-6-14(10-17)18(25)13-21-19(26)15-11-22-20(23-12-15)24-16-7-3-2-4-8-16/h2-12,18,25H,13H2,1H3,(H,21,26)(H,22,23,24)
• InChIKey: RIRVSFYENGNMJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.728287
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.1792252
• LogD (pH = 7.4): 2.1792285
• Log P: 2.1792305
• 摩尔折射率: 102.1679 cm^3
• 极化性: 38.522255 Å^3
• 极化表面积: 96.37 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: 3
• Log P: 1.65
• LOG S: -3.27
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 7