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

• ChemBase编号: 778495
• 分子式: C16H18N4
• 平均质量: 266.34092
• 单一同位素质量: 266.1531466
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nnc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(nn1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C16H18N4/c1-10-4-7-16(20-19-10)17-9-13-5-6-15-14(8-13)11(2)12(3)18-15/h4-8,18H,9H2,1-3H3,(H,17,20)
• InChIKey: SOAYQQABJCCRMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.455002
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4779217
• LogD (pH = 7.4): 2.5101995
• Log P: 2.510627
• 摩尔折射率: 84.7532 cm^3
• 极化性: 31.64682 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.32
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3