3-butyl-5-{2-ethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 215633
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCCC)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCCCn1c(=O)[nH]c(c(c1=O)C1N(CC)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C21H26N4O3/c1-3-5-11-25-20(27)16(19(26)23-21(25)28)18-17-14(10-12-24(18)4-2)13-8-6-7-9-15(13)22-17/h6-9,18,22,26H,3-5,10-12H2,1-2H3,(H,23,28)
• InChIKey: HFVWLWVTDZGDRK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271543
• PubChem CID: 16406202

理论计算性质

• Acid pKa: 7.355532
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9802188
• LogD (pH = 7.4): 2.3297043
• Log P: 2.4696386
• 摩尔折射率: 117.1817 cm^3
• 极化性: 42.250015 Å^3
• 极化表面积: 88.67 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