N-cyclopentyl-6-(5-methylpyridin-3-yl)pyridazin-3-amine

• ChemBase编号: 848792
• 分子式: C15H18N4
• 平均质量: 254.33022
• 单一同位素质量: 254.1531466
• SMILES: n1nc(NC2CCCC2)ccc1c1cc(cnc1)C
• Canonical SMILES: Cc1cncc(c1)c1ccc(nn1)NC1CCCC1
• InChI: InChI=1S/C15H18N4/c1-11-8-12(10-16-9-11)14-6-7-15(19-18-14)17-13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,17,19)
• InChIKey: TUNXKRUHUDUZND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-(5-methylpyridin-3-yl)pyridazin-3-amine
• IUPAC传统名: N-cyclopentyl-6-(5-methylpyridin-3-yl)pyridazin-3-amine
• 别名: N-cyclopentyl-6-(5-methylpyridin-3-yl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 18.413614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.463932
• LogD (pH = 7.4): 2.5257113
• Log P: 2.5265656
• 摩尔折射率: 78.3334 cm^3
• 极化性: 30.008255 Å^3
• 极化表面积: 50.7 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: 1
• Log P: 2.58
• LOG S: -3.26
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3