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

• ChemBase编号: 207900
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(n(c(=O)[nH]c1=O)C(CC)C)O)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: CCC(n1c(=O)[nH]c(=O)c(c1O)C1NCCc2c1[nH]c1c2cccc1)C
• InChI: InChI=1S/C19H22N4O3/c1-3-10(2)23-18(25)14(17(24)22-19(23)26)16-15-12(8-9-20-16)11-6-4-5-7-13(11)21-15/h4-7,10,16,20-21,25H,3,8-9H2,1-2H3,(H,22,24,26)
• InChIKey: KKMQIOYPICZRAF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263810
• PubChem CID: 4833775

理论计算性质

• Acid pKa: 6.3371873
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.3732681
• LogD (pH = 7.4): 1.1089368
• Log P: 1.1295283
• 摩尔折射率: 106.9562 cm^3
• 极化性: 38.56717 Å^3
• 极化表面积: 97.46 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