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

• ChemBase编号: 653364
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n(ccn1)CC)CN(c1nnc(c2c(OC)cccc2)cc1)C
• Canonical SMILES: COc1ccccc1c1ccc(nn1)N(Cc1nccn1CC)C
• InChI: InChI=1S/C18H21N5O/c1-4-23-12-11-19-18(23)13-22(2)17-10-9-15(20-21-17)14-7-5-6-8-16(14)24-3/h5-12H,4,13H2,1-3H3
• InChIKey: NPPNLORWEZADHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0757477
• LogD (pH = 7.4): 2.596625
• Log P: 2.6133628
• 摩尔折射率: 96.2736 cm^3
• 极化性: 36.8529 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.05
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6