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

• ChemBase编号: 214661
• 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)CC)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CCn1c(=O)[nH]c(c(c1=O)C1N(C)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C18H20N4O3/c1-3-22-17(24)13(16(23)20-18(22)25)15-14-11(8-9-21(15)2)10-6-4-5-7-12(10)19-14/h4-7,15,19,23H,3,8-9H2,1-2H3,(H,20,25)
• InChIKey: KUSYTUNNRNQHIT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270571
• PubChem CID: 4968025

理论计算性质

• Acid pKa: 7.230831
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.83236897
• LogD (pH = 7.4): 0.97603
• Log P: 1.1534581
• 摩尔折射率: 103.3081 cm^3
• 极化性: 36.72645 Å^3
• 极化表面积: 88.67 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: Rare Derivatives of Natural Compounds