N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 818867
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: n1c(n(nc1C)CCNC(=O)c1cnc(nc1)CC)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C13H18N6O/c1-4-12-15-7-11(8-16-12)13(20)14-5-6-19-10(3)17-9(2)18-19/h7-8H,4-6H2,1-3H3,(H,14,20)
• InChIKey: ZZTZXQIIIVPDLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-2-ethylpyrimidine-5-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-ethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.180348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43564326
• LogD (pH = 7.4): 0.4365733
• Log P: 0.43658584
• 摩尔折射率: 87.1803 cm^3
• 极化性: 27.75734 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: -0.6
• LOG S: -2.0
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5