6-(2-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyridazin-3-amine

• ChemBase编号: 841280
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(c1nnc(c2c(OC)cccc2)cc1)C
• Canonical SMILES: COc1ccccc1c1ccc(nn1)N(Cc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C21H21N5O/c1-14-8-9-17-18(12-14)23-20(22-17)13-26(2)21-11-10-16(24-25-21)15-6-4-5-7-19(15)27-3/h4-12H,13H2,1-3H3,(H,22,23)
• InChIKey: DVXDGYDCBLOCRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyridazin-3-amine
• IUPAC传统名: 6-(2-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyridazin-3-amine
• 别名: 6-(2-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.740759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6759284
• LogD (pH = 7.4): 3.9460704
• Log P: 3.9510283
• 摩尔折射率: 107.6252 cm^3
• 极化性: 42.56865 Å^3
• 极化表面积: 66.93 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: 3.31
• LOG S: -4.65
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5