1,3-diethyl-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: 208307
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(c(n(c(=O)n(c1=O)CC)CC)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)n(CC)c(=O)n(c1=O)CC
• InChI: InChI=1S/C20H24N4O4/c1-4-23-18(25)15(19(26)24(5-2)20(23)27)17-16-12(8-9-21-17)13-10-11(28-3)6-7-14(13)22-16/h6-7,10,17,21-22,25H,4-5,8-9H2,1-3H3
• InChIKey: GGURMHYQLAXXOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl-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: 1,3-diethyl-6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyrimidine-2,4-dione

登记号

• PubChem SID: 164264217
• PubChem CID: 4834228

理论计算性质

• Acid pKa: 6.1258845
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.18934764
• LogD (pH = 7.4): 0.37147507
• Log P: 0.4134581
• 摩尔折射率: 114.1219 cm^3
• 极化性: 41.090412 Å^3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4
• 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