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

• ChemBase编号: 789625
• 分子式: C12H17N7O
• 平均质量: 275.30968
• 单一同位素质量: 275.1494582
• SMILES: n1c(n(nc1)C)CCNC(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCc1ncnn1C
• InChI: InChI=1S/C12H17N7O/c1-3-13-12-15-6-9(7-16-12)11(20)14-5-4-10-17-8-18-19(10)2/h6-8H,3-5H2,1-2H3,(H,14,20)(H,13,15,16)
• InChIKey: XPKGXFJCIVLAEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.71394
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.59177583
• LogD (pH = 7.4): -0.591586
• Log P: -0.5915834
• 摩尔折射率: 88.3023 cm^3
• 极化性: 27.234552 Å^3
• 极化表面积: 97.62 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: 2
• Log P: -1.13
• LOG S: -1.55
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6