16-bromo-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7(12),8,10,15,17-heptaen-3-amine

• ChemBase编号: 162870
• 分子式: C16H14BrN3
• 平均质量: 328.20646
• 单一同位素质量: 327.03710946
• SMILES: C12N(c3c(Cc4c1cccc4)cc(cc3)Br)C(=NC2)N
• Canonical SMILES: Brc1ccc2c(c1)Cc1ccccc1C1N2C(=NC1)N
• InChI: InChI=1S/C16H14BrN3/c17-12-5-6-14-11(8-12)7-10-3-1-2-4-13(10)15-9-19-16(18)20(14)15/h1-6,8,15H,7,9H2,(H2,18,19)
• InChIKey: HQFMNGNBQOQKRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16-bromo-2,4-diazatetracyclo[12.4.0.0^2,^6.0^7,^1^2]octadeca-1(14),3,7(12),8,10,15,17-heptaen-3-amine
• IUPAC传统名: 16-bromo-2,4-diazatetracyclo[12.4.0.0^2,^6.0^7,^1^2]octadeca-1(14),3,7(12),8,10,15,17-heptaen-3-amine
• 别名: 3-Amino-7-bromo-9,13b-dihydro-1H-dibenz[c,f]imidazo[1,5-a]azepine; 7-Bromo-9,13b-dihydro-1H-dibenz[c,f]imidazo[1,5-a]azepin-3-amine; 7-Bromo Epinastine

登记号

• CAS号: 1217052-16-8
• PubChem SID: 162257005
• PubChem CID: 71306711

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6051617
• LogD (pH = 7.4): 2.9833195
• Log P: 3.8418636
• 摩尔折射率: 84.5242 cm^3
• 极化性: 31.44947 Å^3
• 极化表面积: 41.62 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B684225

Epinastine analogue.