N-tert-butyl-2-methyl-3-[({2-[(pyridin-3-yl)amino]ethyl}carbamoyl)amino]benzamide

• ChemBase编号: 456974
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(c1c(c(NC(=O)NCCNc2cnccc2)ccc1)C)NC(C)(C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)NC(C)(C)C)NCCNc1cccnc1
• InChI: InChI=1S/C20H27N5O2/c1-14-16(18(26)25-20(2,3)4)8-5-9-17(14)24-19(27)23-12-11-22-15-7-6-10-21-13-15/h5-10,13,22H,11-12H2,1-4H3,(H,25,26)(H2,23,24,27)
• InChIKey: LEXBWCWCNAHXEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-methyl-3-[({2-[(pyridin-3-yl)amino]ethyl}carbamoyl)amino]benzamide
• IUPAC传统名: N-tert-butyl-2-methyl-3-({[2-(pyridin-3-ylamino)ethyl]carbamoyl}amino)benzamide
• 别名: N-(tert-butyl)-2-methyl-3-[({[2-(pyridin-3-ylamino)ethyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.424233
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.5232384
• LogD (pH = 7.4): 1.7942313
• Log P: 1.7996107
• 摩尔折射率: 109.4422 cm^3
• 极化性: 39.988052 Å^3
• 极化表面积: 95.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 1.2
• LOG S: -2.92
• 极化表面积: 95.15 Å^2
• 可自由旋转的化学键: 7