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

• ChemBase编号: 213074
• 分子式: C24H24N4O3S
• 平均质量: 448.53736
• 单一同位素质量: 448.15691165
• SMILES: c1(c(n(c(=S)[nH]c1=O)CCc1ccccc1)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(=O)[nH]c(=S)n(c1O)CCc1ccccc1
• InChI: InChI=1S/C24H24N4O3S/c1-31-15-7-8-18-17(13-15)16-9-11-25-21(20(16)26-18)19-22(29)27-24(32)28(23(19)30)12-10-14-5-3-2-4-6-14/h2-8,13,21,25-26,30H,9-12H2,1H3,(H,27,29,32)
• InChIKey: HIRTVLPDRPGPHL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268984
• PubChem CID: 4966530

理论计算性质

• Acid pKa: 6.4656997
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.8157005
• LogD (pH = 7.4): 2.641595
• Log P: 2.6562493
• 摩尔折射率: 137.0865 cm^3
• 极化性: 50.377132 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5
• 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