2-(ethylamino)-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]pyrimidine-5-carboxamide

• ChemBase编号: 691730
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: c1(ncnn1C)C(NC(=O)c1cnc(nc1)NCC)CC(C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(c1ncnn1C)CC(C)C
• InChI: InChI=1S/C15H23N7O/c1-5-16-15-17-7-11(8-18-15)14(23)21-12(6-10(2)3)13-19-9-20-22(13)4/h7-10,12H,5-6H2,1-4H3,(H,21,23)(H,16,17,18)
• InChIKey: FQIWAQBXIDNZOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.657265
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.99414814
• LogD (pH = 7.4): 0.99427646
• Log P: 0.9942783
• 摩尔折射率: 101.7704 cm^3
• 极化性: 32.72577 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.91
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 7