N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 539743
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: n1c(n(nc1C)CCCNC(=O)c1cnc(nc1)CC)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C14H20N6O/c1-4-13-16-8-12(9-17-13)14(21)15-6-5-7-20-11(3)18-10(2)19-20/h8-9H,4-7H2,1-3H3,(H,15,21)
• InChIKey: DTXZYIOHLFYVJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.20229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5086777
• LogD (pH = 7.4): 0.50962853
• Log P: 0.5096413
• 摩尔折射率: 92.0457 cm^3
• 极化性: 29.589436 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.28
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6