8-bromo-3-[(E)-{[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methylidene}amino]-1H,2H,3H,4H,5H-pyrimido[5,4-b]indole-2,4-dione

• ChemBase编号: 188943
• 分子式: C24H27BrN4O2
• 平均质量: 483.40078
• 单一同位素质量: 482.13173812
• SMILES: c12c([nH]c(=O)n(c1=O)/N=C/C1C(CC(=CC1)CCC=C(C)C)C)c1c([nH]2)ccc(c1)Br
• Canonical SMILES: CC(=CCCC1=CCC(C(C1)C)/C=N/n1c(=O)[nH]c2c(c1=O)[nH]c1c2cc(cc1)Br)C
• InChI: InChI=1S/C24H27BrN4O2/c1-14(2)5-4-6-16-7-8-17(15(3)11-16)13-26-29-23(30)22-21(28-24(29)31)19-12-18(25)9-10-20(19)27-22/h5,7,9-10,12-13,15,17,27H,4,6,8,11H2,1-3H3,(H,28,31)/b26-13+
• InChIKey: UKMPJDQLLGWRHK-LGJNPRDNSA-N

名称和登记号

名称

• IUPAC标准名: 8-bromo-3-[(E)-{[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methylidene}amino]-1H,2H,3H,4H,5H-pyrimido[5,4-b]indole-2,4-dione
• IUPAC传统名: 8-bromo-3-[(E)-{[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methylidene}amino]-1H,5H-pyrimido[5,4-b]indole-2,4-dione

登记号

• PubChem SID: 164244853
• PubChem CID: 9631441

理论计算性质

• Acid pKa: 9.765512
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.197655
• LogD (pH = 7.4): 6.1959624
• Log P: 6.197677
• 摩尔折射率: 129.4903 cm^3
• 极化性: 48.6691 Å^3
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds