2-{5-[amino(iminiumyl)methyl]-1,3-benzodiazol-2-yl}-4-(2-aminoethyl)-6-phenylbenzen-1-olate

• ChemBase编号: 3859
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: NCCc1cc(c2ccccc2)c([O-])c(c1)c1[nH]c2ccc(cc2n1)C(=[NH2+])N
• Canonical SMILES: NCCc1cc(c2nc3c([nH]2)ccc(c3)C(=[NH2+])N)c(c(c1)c1ccccc1)[O-]
• InChI: InChI=1S/C22H21N5O/c23-9-8-13-10-16(14-4-2-1-3-5-14)20(28)17(11-13)22-26-18-7-6-15(21(24)25)12-19(18)27-22/h1-7,10-12,28H,8-9,23H2,(H3,24,25)(H,26,27)
• InChIKey: YYUZFCLHOQHMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[amino(iminiumyl)methyl]-1,3-benzodiazol-2-yl}-4-(2-aminoethyl)-6-phenylbenzen-1-olate
• IUPAC传统名: 2-{5-[amino(iminiumyl)methyl]-1,3-benzodiazol-2-yl}-4-(2-aminoethyl)-6-phenylbenzenolate
• 别名: CRA_23653

登记号

• PubChem SID: 160967296; 46506962
• PubChem CID: 5326688

理论计算性质

JChem

• Acid pKa: 8.566698
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9960898
• LogD (pH = 7.4): -0.40759024
• Log P: 2.8022995
• 摩尔折射率: 142.8649 cm^3
• 极化性: 45.12408 Å^3
• 极化表面积: 126.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.26
• LOG S: -5.42
• 溶解度: 1.62e-03 g/l

详细说明

DrugBank - DB04246

Drug information: experimental