1-hexyl-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: 213308
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(c(n(c(=S)[nH]c1=O)CCCCCC)O)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: CCCCCCn1c(=S)[nH]c(=O)c(c1O)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C21H26N4O2S/c1-2-3-4-7-12-25-20(27)16(19(26)24-21(25)28)18-17-14(10-11-22-18)13-8-5-6-9-15(13)23-17/h5-6,8-9,18,22-23,27H,2-4,7,10-12H2,1H3,(H,24,26,28)
• InChIKey: YUXYOJPATKKSCS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269218
• PubChem CID: 3398897

理论计算性质

• Acid pKa: 7.848222
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.2057605
• LogD (pH = 7.4): 3.1962943
• Log P: 3.1791549
• 摩尔折射率: 124.3313 cm^3
• 极化性: 45.637974 Å^3
• 极化表面积: 80.39 Å^2
• 可自由旋转的化学键: 6
• 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