N-methyl-2-(3-{[(2-methylpropyl)(pyridin-2-ylmethyl)carbamoyl]amino}phenyl)acetamide

• ChemBase编号: 762107
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(N(Cc1ncccc1)CC(C)C)Nc1cc(CC(=O)NC)ccc1
• Canonical SMILES: CNC(=O)Cc1cccc(c1)NC(=O)N(Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C20H26N4O2/c1-15(2)13-24(14-18-8-4-5-10-22-18)20(26)23-17-9-6-7-16(11-17)12-19(25)21-3/h4-11,15H,12-14H2,1-3H3,(H,21,25)(H,23,26)
• InChIKey: IKRKGAIJXIVBHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-{[(2-methylpropyl)(pyridin-2-ylmethyl)carbamoyl]amino}phenyl)acetamide
• IUPAC传统名: N-methyl-2-(3-{[(2-methylpropyl)(pyridin-2-ylmethyl)carbamoyl]amino}phenyl)acetamide
• 别名: 2-[3-({[isobutyl(pyridin-2-ylmethyl)amino]carbonyl}amino)phenyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.3082695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1941862
• LogD (pH = 7.4): 2.211593
• Log P: 2.2118204
• 摩尔折射率: 103.0953 cm^3
• 极化性: 39.130875 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 0.97
• LOG S: -1.31
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7