N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 549606
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: c1(ncnn1CC)C(NC(=O)c1cnc(nc1)c1cnccc1)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C16H17N7O/c1-3-23-15(20-10-21-23)11(2)22-16(24)13-8-18-14(19-9-13)12-5-4-6-17-7-12/h4-11H,3H2,1-2H3,(H,22,24)
• InChIKey: GVKKPNITASLRPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.042182
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5524089
• LogD (pH = 7.4): 0.5606601
• Log P: 0.5607675
• 摩尔折射率: 111.2112 cm^3
• 极化性: 33.578094 Å^3
• 极化表面积: 98.48 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: 6
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.93
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 5