3-[(dimethylamino)methyl]-9-methyl-1,5,7,9-tetraazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-ol hydrate dihydrochloride

• ChemBase编号: 193320
• 分子式: C12H21Cl2N5O2
• 平均质量: 338.23344
• 单一同位素质量: 337.1072303
• SMILES: c12c3nc(nc1c(cn2CCN3C)CN(C)C)O.Cl.Cl.O
• Canonical SMILES: CN(Cc1cn2c3c1nc(O)nc3N(CC2)C)C.O.Cl.Cl
• InChI: InChI=1S/C12H17N5O.2ClH.H2O/c1-15(2)6-8-7-17-5-4-16(3)11-10(17)9(8)13-12(18)14-11;;;/h7H,4-6H2,1-3H3,(H,13,14,18);2*1H;1H2
• InChIKey: PFMJICJMHMEVII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-9-methyl-1,5,7,9-tetraazatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-6-ol hydrate dihydrochloride
• IUPAC传统名: 3-[(dimethylamino)methyl]-9-methyl-1,5,7,9-tetraazatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-6-ol hydrate dihydrochloride

登记号

• PubChem SID: 164249230
• PubChem CID: 52993775

理论计算性质

• Acid pKa: 14.534663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4975308
• LogD (pH = 7.4): 0.16875292
• Log P: 1.6056178
• 摩尔折射率: 71.5762 cm^3
• 极化性: 27.266226 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: 2 HCl, H2O
• 分类: Derivatives & analogs of Natural Compounds