6-(1-methyl-1H-imidazol-2-yl)-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyridazin-3-amine

• ChemBase编号: 457851
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c2nnc(NCC3(N4CCOCC4)CCCCC3)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C19H28N6O/c1-24-10-9-20-18(24)16-5-6-17(23-22-16)21-15-19(7-3-2-4-8-19)25-11-13-26-14-12-25/h5-6,9-10H,2-4,7-8,11-15H2,1H3,(H,21,23)
• InChIKey: VNXJNMAYILHFFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-methyl-1H-imidazol-2-yl)-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyridazin-3-amine
• IUPAC传统名: 6-(1-methylimidazol-2-yl)-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyridazin-3-amine
• 别名: 6-(1-methyl-1H-imidazol-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 17.651037
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14884833
• LogD (pH = 7.4): 1.5054151
• Log P: 1.8820491
• 摩尔折射率: 114.8502 cm^3
• 极化性: 39.551666 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.2
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5