4-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methyl-2-(methylamino)-5H,6H-imidazo[4,5-d]azepin-5-one

• ChemBase编号: 164007
• 分子式: C17H16Br2N4O2
• 平均质量: 468.14254
• 单一同位素质量: 465.96399977
• SMILES: c12c(c(c(=O)n(cc1)C)Cc1cc(c(c(c1)Br)OC)Br)nc(n2)NC
• Canonical SMILES: CNc1nc2c(n1)c(Cc1cc(Br)c(c(c1)Br)OC)c(=O)n(cc2)C
• InChI: InChI=1S/C17H16Br2N4O2/c1-20-17-21-13-4-5-23(2)16(24)10(14(13)22-17)6-9-7-11(18)15(25-3)12(19)8-9/h4-5,7-8H,6H2,1-3H3,(H,20,22)
• InChIKey: HAIJSTYZBPUVSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methyl-2-(methylamino)-5H,6H-imidazo[4,5-d]azepin-5-one
• IUPAC传统名: 4-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methyl-2-(methylamino)imidazo[4,5-d]azepin-5-one
• 别名: 4-[(3,5-Dibromo-4-methoxyphenyl)methyl]-6-methyl-2-(methylamino)imidazo[4,5-d]azepin-5(6H)-one; Ceratamine A

登记号

• CAS号: 634151-15-8
• PubChem SID: 162258142
• PubChem CID: 11488186

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7246523
• LogD (pH = 7.4): 2.1301577
• Log P: 2.9414577
• 摩尔折射率: 104.756 cm^3
• 极化性: 38.895996 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C265500

An antimitotic heterocyclic alkaloid isolated from the marine sponge Pseudoceratina sp. collected in Papua New Guinea.

参考文献

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