methyl 2-{8-methoxy-5-methyl-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-3-yl}acetate

• ChemBase编号: 208234
• 分子式: C15H15N3O4
• 平均质量: 301.2973
• 单一同位素质量: 301.10625598
• SMILES: c12c(c3c(n1C)ccc(c3)OC)ncn(c2=O)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cnc2c(c1=O)n(C)c1c2cc(cc1)OC
• InChI: InChI=1S/C15H15N3O4/c1-17-11-5-4-9(21-2)6-10(11)13-14(17)15(20)18(8-16-13)7-12(19)22-3/h4-6,8H,7H2,1-3H3
• InChIKey: AWNGEZRMFCPUBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{8-methoxy-5-methyl-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-3-yl}acetate
• IUPAC传统名: methyl 2-{8-methoxy-5-methyl-4-oxopyrimido[5,4-b]indol-3-yl}acetate

登记号

• PubChem SID: 164264144
• PubChem CID: 1783134

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6570116
• LogD (pH = 7.4): 0.6570625
• Log P: 0.6570631
• 摩尔折射率: 80.9737 cm^3
• 极化性: 30.788216 Å^3
• 极化表面积: 73.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds