N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase编号: 749227
• 分子式: C13H14N8
• 平均质量: 282.30386
• 单一同位素质量: 282.13414249
• SMILES: n1c([nH]nc1CCNc1nc(c2ncccc2)ccn1)N
• Canonical SMILES: Nc1[nH]nc(n1)CCNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C13H14N8/c14-12-19-11(20-21-12)5-8-17-13-16-7-4-10(18-13)9-3-1-2-6-15-9/h1-4,6-7H,5,8H2,(H,16,17,18)(H3,14,19,20,21)
• InChIKey: FIQFLFOQPFMWOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• 别名: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-4-(2-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 10.387302
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.287076
• LogD (pH = 7.4): 1.3380085
• Log P: 1.3391359
• 摩尔折射率: 80.9553 cm^3
• 极化性: 29.995296 Å^3
• 极化表面积: 118.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.27
• LOG S: -1.89
• 极化表面积: 118.29 Å^2
• 可自由旋转的化学键: 5