6-(1-methyl-1H-imidazol-2-yl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyridazin-3-amine

• ChemBase编号: 776636
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(c2nnc(NC(Cc3ncccc3C)C)cc2)n(ccn1)C
• Canonical SMILES: CC(Cc1ncccc1C)Nc1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C17H20N6/c1-12-5-4-8-18-15(12)11-13(2)20-16-7-6-14(21-22-16)17-19-9-10-23(17)3/h4-10,13H,11H2,1-3H3,(H,20,22)
• InChIKey: ZTIBVLMVGNWINL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-methyl-1H-imidazol-2-yl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyridazin-3-amine
• IUPAC传统名: 6-(1-methylimidazol-2-yl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyridazin-3-amine
• 别名: 6-(1-methyl-1H-imidazol-2-yl)-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 17.855433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6351941
• LogD (pH = 7.4): 2.1025023
• Log P: 2.1141474
• 摩尔折射率: 102.9457 cm^3
• 极化性: 34.442425 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -1.66
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5