10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-10,10-dimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase编号: 202884
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1ccc(N(C)C)cc1
• Canonical SMILES: O=C1CCN2C(N1)(/C=C/c1ccc(cc1)N(C)C)C(C)(C)c1c2cccc1
• InChI: InChI=1S/C23H27N3O/c1-22(2)19-7-5-6-8-20(19)26-16-14-21(27)24-23(22,26)15-13-17-9-11-18(12-10-17)25(3)4/h5-13,15H,14,16H2,1-4H3,(H,24,27)/b15-13+
• InChIKey: GRDAWTQQWOGWLJ-FYWRMAATSA-N

名称和登记号

名称

• IUPAC标准名: 10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-10,10-dimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC传统名: 10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-10,10-dimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

登记号

• PubChem SID: 164258794
• PubChem CID: 5939872

理论计算性质

• Acid pKa: 11.401665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7465687
• LogD (pH = 7.4): 4.8258247
• Log P: 4.826974
• 摩尔折射率: 112.4048 cm^3
• 极化性: 42.058662 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 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