2-(phenylamino)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 699683
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: n1(nccc1)c1c(CNC(=O)c2cnc(nc2)Nc2ccccc2)cccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C21H18N6O/c28-20(17-14-23-21(24-15-17)26-18-8-2-1-3-9-18)22-13-16-7-4-5-10-19(16)27-12-6-11-25-27/h1-12,14-15H,13H2,(H,22,28)(H,23,24,26)
• InChIKey: QSMLCQRUWLFEQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylamino)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(phenylamino)-N-{[2-(pyrazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[2-(1H-pyrazol-1-yl)benzyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.746039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.052993
• LogD (pH = 7.4): 3.0530527
• Log P: 3.0530553
• 摩尔折射率: 108.1039 cm^3
• 极化性: 40.616253 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 2.55
• LOG S: -4.08
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6