2-tert-butyl-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 680409
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1c(c(C(=O)NCCc2n(cnn2)CC)cnc1C(C)(C)C)O
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C15H22N6O2/c1-5-21-9-18-20-11(21)6-7-16-12(22)10-8-17-14(15(2,3)4)19-13(10)23/h8-9H,5-7H2,1-4H3,(H,16,22)(H,17,19,23)
• InChIKey: JKMDKAHBOUVVHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.889079
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7411958
• LogD (pH = 7.4): 1.7412221
• Log P: 1.7413609
• 摩尔折射率: 88.7739 cm^3
• 极化性: 32.150543 Å^3
• 极化表面积: 105.82 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: 2
• Log P: 0.66
• LOG S: -2.08
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6