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

• ChemBase编号: 727689
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C17H18N6O/c1-11(6-15-7-12(2)22-23-15)21-17(24)14-9-19-16(20-10-14)13-4-3-5-18-8-13/h3-5,7-11H,6H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: BRXNGCOMLZAALS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.197219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.76079506
• LogD (pH = 7.4): 0.7703176
• Log P: 0.77044094
• 摩尔折射率: 102.0048 cm^3
• 极化性: 34.447205 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 0.8
• LOG S: -2.23
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5