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

• ChemBase编号: 188765
• 分子式: C24H27BrN4O
• 平均质量: 467.40138
• 单一同位素质量: 466.1368235
• SMILES: c12c(ncn(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/n1cnc2c(c1=O)[nH]c1c2cc(cc1)Br)C
• InChI: InChI=1S/C24H27BrN4O/c1-15(2)5-4-6-17-7-8-18(16(3)11-17)13-27-29-14-26-22-20-12-19(25)9-10-21(20)28-23(22)24(29)30/h5,7,9-10,12-14,16,18,28H,4,6,8,11H2,1-3H3/b27-13+
• InChIKey: GYWGPHKZANOTEQ-UVHMKAGCSA-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]-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC传统名: 8-bromo-3-[(E)-{[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methylidene}amino]-5H-pyrimido[5,4-b]indol-4-one

登记号

• PubChem SID: 164244675
• PubChem CID: 9637307

理论计算性质

• Acid pKa: 10.566778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.5254626
• LogD (pH = 7.4): 5.525212
• Log P: 5.525471
• 摩尔折射率: 128.6136 cm^3
• 极化性: 48.15561 Å^3
• 极化表面积: 60.82 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: Isomers
• 分类: Rare Derivatives of Natural Compounds