3-butyl-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: 209102
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCCC)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: CCCCn1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cc(cc1)OC)O
• InChI: InChI=1S/C20H24N4O4/c1-3-4-9-24-19(26)15(18(25)23-20(24)27)17-16-12(7-8-21-17)13-10-11(28-2)5-6-14(13)22-16/h5-6,10,17,21-22,25H,3-4,7-9H2,1-2H3,(H,23,27)
• InChIKey: NTMIXDMSQAOVIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-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-butyl-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: 164265012
• PubChem CID: 4835147

理论计算性质

• Acid pKa: 6.1909328
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.2064617
• LogD (pH = 7.4): 0.8194412
• Log P: 0.85587406
• 摩尔折射率: 113.6016 cm^3
• 极化性: 41.090412 Å^3
• 极化表面积: 106.69 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