N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-methylpyridazin-3-amine

• ChemBase编号: 749502
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nnc(cc1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1ccc(nn1)C)C
• InChI: InChI=1S/C18H22N4/c1-5-16-13(4)15-9-11(2)8-14(18(15)20-16)10-19-17-7-6-12(3)21-22-17/h6-9,20H,5,10H2,1-4H3,(H,19,22)
• InChIKey: HVIIOVVGKDBRRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-methylpyridazin-3-amine
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-methylpyridazin-3-amine
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-methylpyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 17.292278
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5140023
• LogD (pH = 7.4): 3.5461452
• Log P: 3.5465708
• 摩尔折射率: 94.3184 cm^3
• 极化性: 35.258846 Å^3
• 极化表面积: 53.6 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: 2
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.37
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4