10,10-dimethyl-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: 182571
• 分子式: C28H27N3O
• 平均质量: 421.53348
• 单一同位素质量: 421.2154125
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1cc2c(n(c3c2cccc3)C)cc1
• Canonical SMILES: O=C1CCN2C(N1)(/C=C/c1ccc3c(c1)c1ccccc1n3C)C(C)(C)c1c2cccc1
• InChI: InChI=1S/C28H27N3O/c1-27(2)22-9-5-7-11-25(22)31-17-15-26(32)29-28(27,31)16-14-19-12-13-24-21(18-19)20-8-4-6-10-23(20)30(24)3/h4-14,16,18H,15,17H2,1-3H3,(H,29,32)/b16-14+
• InChIKey: SLJVMWRNYMHJGP-JQIJEIRASA-N

名称和登记号

名称

• IUPAC标准名: 10,10-dimethyl-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: 10,10-dimethyl-10a-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1H,3H,4H-pyrimido[1,2-a]indol-2-one

登记号

• PubChem SID: 164238481
• PubChem CID: 5907881

理论计算性质

• Acid pKa: 11.394907
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.0602455
• LogD (pH = 7.4): 6.0602074
• Log P: 6.060246
• 摩尔折射率: 130.2871 cm^3
• 极化性: 51.825806 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