N-[(5-methoxy-1H-indol-2-yl)methyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 465908
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(c2nnc(NCc3[nH]c4c(c3)cc(cc4)OC)cc2)n(ccn1)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNc1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C18H18N6O/c1-24-8-7-19-18(24)16-5-6-17(23-22-16)20-11-13-9-12-10-14(25-2)3-4-15(12)21-13/h3-10,21H,11H2,1-2H3,(H,20,23)
• InChIKey: SYTXNUSTYREZEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1H-indol-2-yl)methyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC传统名: N-[(5-methoxy-1H-indol-2-yl)methyl]-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: N-[(5-methoxy-1H-indol-2-yl)methyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 15.844518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9423046
• LogD (pH = 7.4): 1.9444039
• Log P: 1.9444307
• 摩尔折射率: 108.8926 cm^3
• 极化性: 37.69401 Å^3
• 极化表面积: 80.65 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: 2
• Log P: 1.73
• LOG S: -3.12
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 5