N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 496041
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: n1(ncc(c1)CN(C(=O)c1cnc(nc1)c1cnccc1)C)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C21H18N6O/c1-26(14-16-10-25-27(15-16)19-7-3-2-4-8-19)21(28)18-12-23-20(24-13-18)17-6-5-9-22-11-17/h2-13,15H,14H2,1H3
• InChIKey: LLOZUVDGCVUSFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.124939
• LogD (pH = 7.4): 2.133179
• Log P: 2.1332853
• 摩尔折射率: 117.8226 cm^3
• 极化性: 41.11369 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.87
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5