2,4-dimethyl-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 562826
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(C(=O)NC(c2ccc(n3ncnc3)cc2)C)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NC(c1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C17H18N6O/c1-11(22-17(24)16-8-19-13(3)21-12(16)2)14-4-6-15(7-5-14)23-10-18-9-20-23/h4-11H,1-3H3,(H,22,24)
• InChIKey: DHFPNHQSHOSPGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
• 别名: 2,4-dimethyl-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.725932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.143108
• LogD (pH = 7.4): 1.1434598
• Log P: 1.1434644
• 摩尔折射率: 92.4805 cm^3
• 极化性: 34.372875 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.1
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4