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

• ChemBase编号: 215871
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCCCC)O)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCCCCCn1c(=O)[nH]c(=O)c(c1O)C1N(CC)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C23H30N4O3/c1-3-5-6-9-13-27-22(29)18(21(28)25-23(27)30)20-19-16(12-14-26(20)4-2)15-10-7-8-11-17(15)24-19/h7-8,10-11,20,24,29H,3-6,9,12-14H2,1-2H3,(H,25,28,30)
• InChIKey: ZJYYXCXWQYQQEL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271781
• PubChem CID: 16406395

理论计算性质

• Acid pKa: 7.3548155
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8707893
• LogD (pH = 7.4): 3.225005
• Log P: 3.3649461
• 摩尔折射率: 126.3837 cm^3
• 极化性: 45.93452 Å^3
• 极化表面积: 88.67 Å^2
• 可自由旋转的化学键: 7
• 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