5-bromo-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}pyridine-3-carboxamide

• ChemBase编号: 222066
• 分子式: C18H18BrN3O4
• 平均质量: 420.25722
• 单一同位素质量: 419.04806807
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1cc(Br)cnc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1cncc(c1)Br
• InChI: InChI=1S/C18H18BrN3O4/c1-22-4-3-12-13(8-22)15(24-2)17-16(25-9-26-17)14(12)21-18(23)10-5-11(19)7-20-6-10/h5-7H,3-4,8-9H2,1-2H3,(H,21,23)
• InChIKey: ONEOFNWTCFDVOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}pyridine-3-carboxamide
• IUPAC传统名: 5-bromo-N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}pyridine-3-carboxamide

登记号

• PubChem SID: 164277976
• PubChem CID: 39377617

理论计算性质

• Acid pKa: 9.856686
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.83134437
• LogD (pH = 7.4): 1.9809989
• Log P: 2.0630584
• 摩尔折射率: 101.1398 cm^3
• 极化性: 37.990643 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds