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

• ChemBase编号: 208191
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C(C)C)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Oc1[nH]c(=O)n(c(=O)c1C1NCCc2c1[nH]c1c2cccc1)C(C)C
• InChI: InChI=1S/C18H20N4O3/c1-9(2)22-17(24)13(16(23)21-18(22)25)15-14-11(7-8-19-15)10-5-3-4-6-12(10)20-14/h3-6,9,15,19-20,23H,7-8H2,1-2H3,(H,21,25)
• InChIKey: XBOQCCIQABNTMN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264101
• PubChem CID: 4834093

理论计算性质

• Acid pKa: 6.34651
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.1482644
• LogD (pH = 7.4): 0.5979006
• Log P: 0.6158013
• 摩尔折射率: 102.4322 cm^3
• 极化性: 36.72648 Å^3
• 极化表面积: 97.46 Å^2
• 可自由旋转的化学键: 2
• 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