N,5-dimethyl-2-[(propan-2-yl)amino]-N-[2-(pyridin-2-yl)ethyl]benzamide

• ChemBase编号: 644122
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(C(=O)N(CCc2ncccc2)C)c(NC(C)C)ccc(c1)C
• Canonical SMILES: CC(Nc1ccc(cc1C(=O)N(CCc1ccccn1)C)C)C
• InChI: InChI=1S/C19H25N3O/c1-14(2)21-18-9-8-15(3)13-17(18)19(23)22(4)12-10-16-7-5-6-11-20-16/h5-9,11,13-14,21H,10,12H2,1-4H3
• InChIKey: GBERSIZRDHDDLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-2-[(propan-2-yl)amino]-N-[2-(pyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 2-(isopropylamino)-N,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]benzamide
• 别名: 2-(isopropylamino)-N,5-dimethyl-N-(2-pyridin-2-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 19.681223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.456798
• LogD (pH = 7.4): 3.505454
• Log P: 3.5061061
• 摩尔折射率: 95.9651 cm^3
• 极化性: 35.814735 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.39
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6