6-{2-[bis(propan-2-yl)carbamoyl]phenyl}pyridine-2-carboxamide

• ChemBase编号: 722901
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(c1c(c2nc(C(=O)N)ccc2)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1cccc(n1)C(=O)N)C(C)C)C
• InChI: InChI=1S/C19H23N3O2/c1-12(2)22(13(3)4)19(24)15-9-6-5-8-14(15)16-10-7-11-17(21-16)18(20)23/h5-13H,1-4H3,(H2,20,23)
• InChIKey: BMRODONRJHXRTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[bis(propan-2-yl)carbamoyl]phenyl}pyridine-2-carboxamide
• IUPAC传统名: 6-[2-(diisopropylcarbamoyl)phenyl]pyridine-2-carboxamide
• 别名: 6-{2-[(diisopropylamino)carbonyl]phenyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.392879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8698971
• LogD (pH = 7.4): 2.869898
• Log P: 2.869898
• 摩尔折射率: 94.5783 cm^3
• 极化性: 37.108974 Å^3
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.91
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 5