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

• ChemBase编号: 420640
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)c1cnc(nc1)c1ncccc1)C
• Canonical SMILES: O=C(c1cnc(nc1)c1ccccn1)NC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C22H20N6O/c1-15(19-14-26-28(16(19)2)18-8-4-3-5-9-18)27-22(29)17-12-24-21(25-13-17)20-10-6-7-11-23-20/h3-15H,1-2H3,(H,27,29)
• InChIKey: OAUNUIVBEHPXER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.979949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.851699
• LogD (pH = 7.4): 2.8518283
• Log P: 2.851831
• 摩尔折射率: 122.1224 cm^3
• 极化性: 42.884346 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 2.67
• LOG S: -4.28
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5