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

• ChemBase编号: 379360
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c1(c2nnc(NCCc3c[nH]c4c3cccc4)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H18N6/c1-24-11-10-20-18(24)16-6-7-17(23-22-16)19-9-8-13-12-21-15-5-3-2-4-14(13)15/h2-7,10-12,21H,8-9H2,1H3,(H,19,23)
• InChIKey: SBRDKSYESLJCHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.147184
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4685488
• LogD (pH = 7.4): 2.4707341
• Log P: 2.470762
• 摩尔折射率: 107.3069 cm^3
• 极化性: 36.96652 Å^3
• 极化表面积: 71.42 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: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.55
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5