1-{8-methyl-5H-pyrimido[5,4-b]indol-4-yl}piperazine hydrochloride

• ChemBase编号: 122467
• 分子式: C15H18ClN5
• 平均质量: 303.78992
• 单一同位素质量: 303.12507328
• SMILES: c12[nH]c3c(c2ncnc1N1CCNCC1)cc(cc3)C.Cl
• Canonical SMILES: Cc1ccc2c(c1)c1ncnc(c1[nH]2)N1CCNCC1.Cl
• InChI: InChI=1S/C15H17N5.ClH/c1-10-2-3-12-11(8-10)13-14(19-12)15(18-9-17-13)20-6-4-16-5-7-20;/h2-3,8-9,16,19H,4-7H2,1H3;1H
• InChIKey: GQVKGMJUFMUTKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-methyl-5H-pyrimido[5,4-b]indol-4-yl}piperazine hydrochloride
• IUPAC传统名: 1-{8-methyl-5H-pyrimido[5,4-b]indol-4-yl}piperazine hydrochloride
• 别名: 8-methyl-4-(piperazin-1-yl)-5H-pyrimido[5,4-b]indole hydrochloride

登记号

• PubChem SID: 162216820
• PubChem CID: 51051864

理论计算性质

• Acid pKa: 12.471614
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72456956
• LogD (pH = 7.4): 0.8470979
• Log P: 2.23322
• 摩尔折射率: 80.3032 cm^3
• 极化性: 32.395893 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl