N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 780510
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: n1c(cc([nH]1)CN(C(=O)c1cnc(nc1)c1cnccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1cccnc1)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C21H18N6O/c1-27(14-18-10-19(26-25-18)15-6-3-2-4-7-15)21(28)17-12-23-20(24-13-17)16-8-5-9-22-11-16/h2-13H,14H2,1H3,(H,25,26)
• InChIKey: FMERYKJQUFODLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.96
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.3573732
• LogD (pH = 7.4): 2.3657098
• Log P: 2.3658175
• 摩尔折射率: 117.79 cm^3
• 极化性: 41.80315 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.114546
• 质子受体: 5