3,8-diamino-6-phenyl-5-[6-(1-{2-[(1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl}-1H-1,2,3-triazol-5-yl)hexyl]phenanthridin-5-ium

• ChemBase编号: 2712
• 分子式: C42H45N8+
• 平均质量: 661.8603
• 单一同位素质量: 661.37671848
• SMILES: Nc1ccc2c(c1)c(c1ccccc1)[n+](CCCCCCc1cnnn1CCNc1c3CCCCc3nc3c1cccc3)c1c2ccc(N)c1
• Canonical SMILES: Nc1ccc2c(c1)[n+](CCCCCCc1cnnn1CCNc1c3CCCCc3nc3c1cccc3)c(c1c2ccc(c1)N)c1ccccc1
• InChI: InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-46-48-50(32)25-23-45-41-35-15-7-9-17-38(35)47-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,47)/p+1
• InChIKey: ISUOMOOYAOQQPZ-UHFFFAOYSA-O

名称和登记号

名称

• IUPAC标准名: 3,8-diamino-6-phenyl-5-[6-(1-{2-[(1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl}-1H-1,2,3-triazol-5-yl)hexyl]phenanthridin-5-ium
• IUPAC传统名: 3,8-diamino-6-phenyl-5-(6-{3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl}hexyl)phenanthridin-5-ium
• 别名: 3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-5-Yl]Hexyl]-Phenanthridinium

登记号

• PubChem SID: 46507327; 160966161
• PubChem CID: 5289508

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2886794
• LogD (pH = 7.4): 1.7593153
• Log P: 3.090745
• 摩尔折射率: 217.5749 cm^3
• 极化性: 82.01667 Å^3
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.42
• LOG S: -6.37
• 溶解度: 2.96e-04 g/l

详细说明

DrugBank - DB03005

Drug information: experimental