3-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)carbamoyl}amino)-2-methyl-N-(2-methylpropyl)benzamide

• ChemBase编号: 584189
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(Nc1c(c(C(=O)NCC(C)C)ccc1)C)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: CC(CNC(=O)c1cccc(c1C)NC(=O)N(Cc1cc(C)cc(n1)C)C)C
• InChI: InChI=1S/C22H30N4O2/c1-14(2)12-23-21(27)19-8-7-9-20(17(19)5)25-22(28)26(6)13-18-11-15(3)10-16(4)24-18/h7-11,14H,12-13H2,1-6H3,(H,23,27)(H,25,28)
• InChIKey: UTCLZOGIAFXHMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)carbamoyl}amino)-2-methyl-N-(2-methylpropyl)benzamide
• IUPAC传统名: 3-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)carbamoyl}amino)-2-methyl-N-(2-methylpropyl)benzamide
• 别名: 3-({[[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino]carbonyl}amino)-N-isobutyl-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.254386
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.03342
• LogD (pH = 7.4): 3.3828597
• Log P: 3.3898678
• 摩尔折射率: 113.7178 cm^3
• 极化性: 42.367638 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.27
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6