N-cyclopropyl-6-(quinolin-8-yl)pyridazin-3-amine

• ChemBase编号: 605632
• 分子式: C16H14N4
• 平均质量: 262.30916
• 单一同位素质量: 262.12184647
• SMILES: c1(c2ncccc2ccc1)c1nnc(NC2CC2)cc1
• Canonical SMILES: c1ccc2c(n1)c(ccc2)c1ccc(nn1)NC1CC1
• InChI: InChI=1S/C16H14N4/c1-3-11-4-2-10-17-16(11)13(5-1)14-8-9-15(20-19-14)18-12-6-7-12/h1-5,8-10,12H,6-7H2,(H,18,20)
• InChIKey: OXRHXNHZAQAWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-(quinolin-8-yl)pyridazin-3-amine
• IUPAC传统名: N-cyclopropyl-6-(quinolin-8-yl)pyridazin-3-amine
• 别名: N-cyclopropyl-6-quinolin-8-ylpyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 18.333265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4900932
• LogD (pH = 7.4): 2.4992168
• Log P: 2.4993339
• 摩尔折射率: 80.1684 cm^3
• 极化性: 32.152164 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: 1.39
• LOG S: -2.3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3