8,10,10-trimethyl-10a-[(E)-2-(9-methyl-9H-carbazol-3-yl)ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase编号: 182145
• 分子式: C29H29N3O
• 平均质量: 435.56006
• 单一同位素质量: 435.23106256
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1cc2c(n(c3c2cccc3)C)cc1
• Canonical SMILES: O=C1CCN2C(N1)(/C=C/c1ccc3c(c1)c1ccccc1n3C)C(C)(C)c1c2ccc(c1)C
• InChI: InChI=1S/C29H29N3O/c1-19-9-11-26-23(17-19)28(2,3)29(30-27(33)14-16-32(26)29)15-13-20-10-12-25-22(18-20)21-7-5-6-8-24(21)31(25)4/h5-13,15,17-18H,14,16H2,1-4H3,(H,30,33)/b15-13+
• InChIKey: QQAASYYAXUSHPT-FYWRMAATSA-N

名称和登记号

名称

• IUPAC标准名: 8,10,10-trimethyl-10a-[(E)-2-(9-methyl-9H-carbazol-3-yl)ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC传统名: 8,10,10-trimethyl-10a-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1H,3H,4H-pyrimido[1,2-a]indol-2-one

登记号

• PubChem SID: 164238055
• PubChem CID: 5935203

理论计算性质

• Acid pKa: 11.429816
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.573667
• LogD (pH = 7.4): 6.573632
• Log P: 6.5736675
• 摩尔折射率: 135.3283 cm^3
• 极化性: 53.590202 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds