N-cyclopentyl-6-(2-methoxypyridin-3-yl)pyridazin-3-amine

• ChemBase编号: 626055
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(c(nccc1)OC)c1nnc(NC2CCCC2)cc1
• Canonical SMILES: COc1ncccc1c1ccc(nn1)NC1CCCC1
• InChI: InChI=1S/C15H18N4O/c1-20-15-12(7-4-10-16-15)13-8-9-14(19-18-13)17-11-5-2-3-6-11/h4,7-11H,2-3,5-6H2,1H3,(H,17,19)
• InChIKey: AIUOHAMFBDPWRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-(2-methoxypyridin-3-yl)pyridazin-3-amine
• IUPAC传统名: N-cyclopentyl-6-(2-methoxypyridin-3-yl)pyridazin-3-amine
• 别名: N-cyclopentyl-6-(2-methoxypyridin-3-yl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 18.137325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4470308
• LogD (pH = 7.4): 2.449894
• Log P: 2.4499304
• 摩尔折射率: 80.0689 cm^3
• 极化性: 30.746904 Å^3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.28
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 4