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

• ChemBase编号: 630200
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(ncnn1CC)C(NC(=O)c1cnc(nc1)c1ccncc1)CC
• Canonical SMILES: CCC(c1ncnn1CC)NC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C17H19N7O/c1-3-14(16-21-11-22-24(16)4-2)23-17(25)13-9-19-15(20-10-13)12-5-7-18-8-6-12/h5-11,14H,3-4H2,1-2H3,(H,23,25)
• InChIKey: JPJMWPQLZUQYTQ-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)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.082019
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0519867
• LogD (pH = 7.4): 1.0539505
• Log P: 1.0539765
• 摩尔折射率: 115.7352 cm^3
• 极化性: 35.413532 Å^3
• 极化表面积: 98.48 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: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.02
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 6