3-ethyl-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 194777
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)CC)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: CCn1c(=S)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C17H18N4O2S/c1-2-21-16(23)12(15(22)20-17(21)24)14-13-10(7-8-18-14)9-5-3-4-6-11(9)19-13/h3-6,14,18-19,22H,2,7-8H2,1H3,(H,20,24)
• InChIKey: BMXWNNDWDTVMFJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250687
• PubChem CID: 3740572

理论计算性质

• Acid pKa: 6.6419773
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.34802452
• LogD (pH = 7.4): 1.340325
• Log P: 1.3172929
• 摩尔折射率: 106.0043 cm^3
• 极化性: 38.260098 Å^3
• 极化表面积: 80.39 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

• 分类: Derivatives & analogs of Natural Compounds