4-[3-(dimethylamino)propyl]-5,6-dimethyl-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-8-amine

• ChemBase编号: 224232
• 分子式: C19H30N4
• 平均质量: 314.4683
• 单一同位素质量: 314.24704698
• SMILES: c12c(n(c(c1C)C)CCCN(C)C)nc1c(c2N)CCCCC1
• Canonical SMILES: CN(CCCn1c(C)c(c2c1nc1CCCCCc1c2N)C)C
• InChI: InChI=1S/C19H30N4/c1-13-14(2)23(12-8-11-22(3)4)19-17(13)18(20)15-9-6-5-7-10-16(15)21-19/h5-12H2,1-4H3,(H2,20,21)
• InChIKey: SSVHBRHKXLMCQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(dimethylamino)propyl]-5,6-dimethyl-2,4-diazatricyclo[7.5.0.0^3,^7]tetradeca-1(9),2,5,7-tetraen-8-amine
• IUPAC传统名: 4-[3-(dimethylamino)propyl]-5,6-dimethyl-2,4-diazatricyclo[7.5.0.0^3,^7]tetradeca-1(9),2,5,7-tetraen-8-amine

登记号

• PubChem SID: 164280142
• PubChem CID: 51052217

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7364408
• LogD (pH = 7.4): 0.2624171
• Log P: 3.1788733
• 摩尔折射率: 99.2721 cm^3
• 极化性: 37.637833 Å^3
• 极化表面积: 47.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds