3-(3-chlorophenyl)-6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 209335
• 分子式: C22H19ClN4O4
• 平均质量: 438.86366
• 单一同位素质量: 438.10948279
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H19ClN4O4/c1-31-13-5-6-16-15(10-13)14-7-8-24-19(18(14)25-16)17-20(28)26-22(30)27(21(17)29)12-4-2-3-11(23)9-12/h2-6,9-10,19,24-25,28H,7-8H2,1H3,(H,26,30)
• InChIKey: ZRHJDTUAWFGRDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-(3-chlorophenyl)-6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164265245
• PubChem CID: 4835373

理论计算性质

• Acid pKa: 5.4636717
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.9614474
• LogD (pH = 7.4): 1.0870929
• Log P: 1.1613224
• 摩尔折射率: 124.3104 cm^3
• 极化性: 45.177273 Å^3
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Conformers
• 分类: Derivatives & analogs of Natural Compounds