N-{[4-(hydroxymethyl)phenyl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 483272
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(ncc(C(=O)NCc2ccc(cc2)CO)cn1)Nc1ccccc1
• Canonical SMILES: OCc1ccc(cc1)CNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H18N4O2/c24-13-15-8-6-14(7-9-15)10-20-18(25)16-11-21-19(22-12-16)23-17-4-2-1-3-5-17/h1-9,11-12,24H,10,13H2,(H,20,25)(H,21,22,23)
• InChIKey: OGGIDAYNAULJFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)phenyl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[4-(hydroxymethyl)phenyl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[4-(hydroxymethyl)benzyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.747605
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1998816
• LogD (pH = 7.4): 2.1998851
• Log P: 2.199887
• 摩尔折射率: 96.5581 cm^3
• 极化性: 35.99323 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.46
• LOG S: -2.88
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6