N-[5-bromo-2-(cyclopropylamino)-4-methylpyridin-3-yl]-2-chloropyridine-3-carboxamide

• ChemBase编号: 162680
• 分子式: C15H14BrClN4O
• 平均质量: 381.65486
• 单一同位素质量: 380.00395077
• SMILES: c1(cnc(c(c1C)NC(=O)c1c(nccc1)Cl)NC1CC1)Br
• Canonical SMILES: O=C(c1cccnc1Cl)Nc1c(ncc(c1C)Br)NC1CC1
• InChI: InChI=1S/C15H14BrClN4O/c1-8-11(16)7-19-14(20-9-4-5-9)12(8)21-15(22)10-3-2-6-18-13(10)17/h2-3,6-7,9H,4-5H2,1H3,(H,19,20)(H,21,22)
• InChIKey: GMTLDWLAZXKJQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-bromo-2-(cyclopropylamino)-4-methylpyridin-3-yl]-2-chloropyridine-3-carboxamide
• IUPAC传统名: N-[5-bromo-2-(cyclopropylamino)-4-methylpyridin-3-yl]-2-chloropyridine-3-carboxamide
• 别名: N-[5-Bromo-2-(cyclopropylamino)-4-methyl-3-pyridinyl]-2-chloro-3-pyridinecarboxamide

登记号

• CAS号: 284686-20-0
• PubChem SID: 162256815
• PubChem CID: 10643582

理论计算性质

• Acid pKa: 9.756428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.089665
• LogD (pH = 7.4): 3.2371738
• Log P: 3.268982
• 摩尔折射率: 93.5263 cm^3
• 极化性: 33.68327 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Dark Brown Solid

详细说明

Toronto Research Chemicals - B682770

Intermediate in the preparation of Nevirapine metabolites.