5-(piperidin-2-yl)-12-(propan-2-yl)-2,6,7,12-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1,3,5,8-tetraen-8-ol hydrochloride

• ChemBase编号: 62233
• 分子式: C17H26ClN5O
• 平均质量: 351.87424
• 单一同位素质量: 351.18258816
• SMILES: n12c(nc3c(c1O)CCN(C3)C(C)C)cc(n2)C1NCCCC1.Cl
• Canonical SMILES: CC(N1CCc2c(C1)nc1n(c2O)nc(c1)C1CCCCN1)C.Cl
• InChI: InChI=1S/C17H25N5O.ClH/c1-11(2)21-8-6-12-15(10-21)19-16-9-14(20-22(16)17(12)23)13-5-3-4-7-18-13;/h9,11,13,18,23H,3-8,10H2,1-2H3;1H
• InChIKey: XXDOUQIQVFERPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(piperidin-2-yl)-12-(propan-2-yl)-2,6,7,12-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1,3,5,8-tetraen-8-ol hydrochloride
• IUPAC传统名: 12-isopropyl-5-(piperidin-2-yl)-2,6,7,12-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1,3,5,8-tetraen-8-ol hydrochloride
• 别名: 6-Isopropyl-2-piperidin-2-yl-5,6,7,8-tetrahydro-1,4,6,9a-tetraaza-cyclopenta[b]naphthalen-9-ol hydrochloride

登记号

• MDL号: MFCD21605859
• PubChem SID: 162027972
• PubChem CID: 71298603

理论计算性质

• Acid pKa: 8.818308
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.96375865
• LogD (pH = 7.4): 0.9848078
• Log P: 1.5215669
• 摩尔折射率: 100.1184 cm^3
• 极化性: 34.76146 Å^3
• 极化表面积: 65.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false