6-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}pyridazin-3-amine

• ChemBase编号: 591146
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(C2(CNc3nnc(cc3)C)CCCC2)CCOCC1
• Canonical SMILES: Cc1ccc(nn1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C15H24N4O/c1-13-4-5-14(18-17-13)16-12-15(6-2-3-7-15)19-8-10-20-11-9-19/h4-5H,2-3,6-12H2,1H3,(H,16,18)
• InChIKey: FLXOLSQIIYKDRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}pyridazin-3-amine
• IUPAC传统名: 6-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}pyridazin-3-amine
• 别名: 6-methyl-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-3-pyridazinamine

理论计算性质

JChem

• Acid pKa: 18.698568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8420513
• LogD (pH = 7.4): 0.75458395
• Log P: 1.0530239
• 摩尔折射率: 82.2596 cm^3
• 极化性: 30.624537 Å^3
• 极化表面积: 50.28 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: 2.31
• LOG S: -2.18
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4