6-(5-aminopyridin-3-yl)-N-cyclopentylpyridazin-3-amine

• ChemBase编号: 745015
• 分子式: C14H17N5
• 平均质量: 255.31828
• 单一同位素质量: 255.14839557
• SMILES: n1nc(NC2CCCC2)ccc1c1cc(N)cnc1
• Canonical SMILES: Nc1cncc(c1)c1ccc(nn1)NC1CCCC1
• InChI: InChI=1S/C14H17N5/c15-11-7-10(8-16-9-11)13-5-6-14(19-18-13)17-12-3-1-2-4-12/h5-9,12H,1-4,15H2,(H,17,19)
• InChIKey: BIJMPSVRLBJAQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-aminopyridin-3-yl)-N-cyclopentylpyridazin-3-amine
• IUPAC传统名: 6-(5-aminopyridin-3-yl)-N-cyclopentylpyridazin-3-amine
• 别名: 6-(5-aminopyridin-3-yl)-N-cyclopentylpyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 18.397823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1138495
• LogD (pH = 7.4): 1.1832471
• Log P: 1.1842183
• 摩尔折射率: 77.9926 cm^3
• 极化性: 29.366737 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.0
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3