3-(3,4-dimethylphenyl)-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: 208648
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC)c1cc(c(cc1)C)C
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C24H24N4O4/c1-12-4-5-14(10-13(12)2)28-23(30)19(22(29)27-24(28)31)21-20-16(8-9-25-21)17-11-15(32-3)6-7-18(17)26-20/h4-7,10-11,21,25-26,29H,8-9H2,1-3H3,(H,27,31)
• InChIKey: ZJURLIWOMLWONQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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: 164264558
• PubChem CID: 4834594

理论计算性质

• Acid pKa: 5.859808
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.5062809
• LogD (pH = 7.4): 1.8636787
• Log P: 1.9252679
• 摩尔折射率: 129.588 cm^3
• 极化性: 46.821968 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

• 分类: Derivatives & analogs of Natural Compounds