7-hydroxy-6-{2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 215863
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(c(=O)n2c(nc1O)SCC2)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CN1CCc2c(C1c1c(O)nc3n(c1=O)CCS3)[nH]c1c2cccc1
• InChI: InChI=1S/C18H18N4O2S/c1-21-7-6-11-10-4-2-3-5-12(10)19-14(11)15(21)13-16(23)20-18-22(17(13)24)8-9-25-18/h2-5,15,19,23H,6-9H2,1H3
• InChIKey: ACSXMXYDCFUEAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-6-{2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 7-hydroxy-6-{2-methyl-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2H,3H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

登记号

• PubChem SID: 164271773
• PubChem CID: 16406388

理论计算性质

• Acid pKa: 7.6408663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.020146
• LogD (pH = 7.4): 2.2338865
• Log P: 2.3294892
• 摩尔折射率: 108.0934 cm^3
• 极化性: 38.606487 Å^3
• 极化表面积: 71.93 Å^2
• 可自由旋转的化学键: 1
• 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