8-methoxy-3-({[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: 187591
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c12c([nH]c(=O)n(c1=O)N=CC1C(CC(=CC1)CCC=C(C)C)C)c1c([nH]2)ccc(c1)OC
• Canonical SMILES: COc1ccc2c(c1)c1[nH]c(=O)n(c(=O)c1[nH]2)N=CC1CC=C(CC1C)CCC=C(C)C
• InChI: InChI=1S/C25H30N4O3/c1-15(2)6-5-7-17-8-9-18(16(3)12-17)14-26-29-24(30)23-22(28-25(29)31)20-13-19(32-4)10-11-21(20)27-23/h6,8,10-11,13-14,16,18,27H,5,7,9,12H2,1-4H3,(H,28,31)
• InChIKey: ZTMKRAFIEVYSGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-3-({[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-methoxy-3-({[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: 164243501
• PubChem CID: 3585253

理论计算性质

• Acid pKa: 9.977934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.271239
• LogD (pH = 7.4): 5.27019
• Log P: 5.271253
• 摩尔折射率: 128.3307 cm^3
• 极化性: 48.49644 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

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