N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase编号: 319364
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: n1(c(nnc1)CCNc1nc(c2ccncc2)ccn1)CC
• Canonical SMILES: CCn1cnnc1CCNc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C15H17N7/c1-2-22-11-19-21-14(22)6-10-18-15-17-9-5-13(20-15)12-3-7-16-8-4-12/h3-5,7-9,11H,2,6,10H2,1H3,(H,17,18,20)
• InChIKey: RSCYWKXREUHESC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(4-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.47503
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5290819
• LogD (pH = 7.4): 0.55261075
• Log P: 0.5529175
• 摩尔折射率: 86.9247 cm^3
• 极化性: 32.465065 Å^3
• 极化表面积: 81.41 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: 1
• Log P: 0.6
• LOG S: -2.62
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6