4-{[ethyl(propan-2-yl)amino]methyl}-N-(6-methylpyridazin-3-yl)benzamide

• ChemBase编号: 647293
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C(=O)(Nc1nnc(cc1)C)c1ccc(CN(C(C)C)CC)cc1
• Canonical SMILES: CCN(C(C)C)Cc1ccc(cc1)C(=O)Nc1ccc(nn1)C
• InChI: InChI=1S/C18H24N4O/c1-5-22(13(2)3)12-15-7-9-16(10-8-15)18(23)19-17-11-6-14(4)20-21-17/h6-11,13H,5,12H2,1-4H3,(H,19,21,23)
• InChIKey: HVVVLDMBVUUXNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[ethyl(propan-2-yl)amino]methyl}-N-(6-methylpyridazin-3-yl)benzamide
• IUPAC传统名: 4-{[ethyl(isopropyl)amino]methyl}-N-(6-methylpyridazin-3-yl)benzamide
• 别名: 4-{[ethyl(isopropyl)amino]methyl}-N-(6-methylpyridazin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.170441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6910623
• LogD (pH = 7.4): 0.67247903
• Log P: 2.6651037
• 摩尔折射率: 96.6616 cm^3
• 极化性: 35.49461 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.72
• LOG S: -3.8
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6