6-methyl-5-[(E)-N-{3H,4H,5H-pyrimido[5,4-b]indol-3-yl}carboximidoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

• ChemBase编号: 199156
• 分子式: C27H25N5O2
• 平均质量: 451.5197
• 单一同位素质量: 451.20082507
• SMILES: c1(c(c2c(c3c4c(c2)CCCN4CCC3)oc1=O)C)/C=N/N1Cc2c(N=C1)c1c([nH]2)cccc1
• Canonical SMILES: O=c1oc2c(c(c1/C=N/N1C=Nc3c(C1)[nH]c1c3cccc1)C)cc1c3c2CCCN3CCC1
• InChI: InChI=1S/C27H25N5O2/c1-16-20-12-17-6-4-10-31-11-5-8-19(25(17)31)26(20)34-27(33)21(16)13-29-32-14-23-24(28-15-32)18-7-2-3-9-22(18)30-23/h2-3,7,9,12-13,15,30H,4-6,8,10-11,14H2,1H3/b29-13+
• InChIKey: DAYJBBFZUPKXCG-VFLNYLIXSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[(E)-N-{3H,4H,5H-pyrimido[5,4-b]indol-3-yl}carboximidoyl]-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one
• IUPAC传统名: 6-methyl-5-[(E)-N-{4H,5H-pyrimido[5,4-b]indol-3-yl}carboximidoyl]-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one

登记号

• PubChem SID: 164255066
• PubChem CID: 6874071

理论计算性质

• Acid pKa: 12.774139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0121236
• LogD (pH = 7.4): 4.0181985
• Log P: 4.0182776
• 摩尔折射率: 134.8227 cm^3
• 极化性: 50.28188 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

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