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

• ChemBase编号: 215427
• 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)n(c1=O)C)C)O)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCN1CCc2c(C1c1c(O)n(C)c(=O)n(c1=O)C)[nH]c1c2cccc1
• InChI: InChI=1S/C19H22N4O3/c1-4-23-10-9-12-11-7-5-6-8-13(11)20-15(12)16(23)14-17(24)21(2)19(26)22(3)18(14)25/h5-8,16,20,24H,4,9-10H2,1-3H3
• InChIKey: MCEMBJYBPHJPPR-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}-6-hydroxy-1,3-dimethyl-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}-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

登记号

• PubChem SID: 164271337
• PubChem CID: 16406018

理论计算性质

• Acid pKa: 7.344383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7704299
• LogD (pH = 7.4): 1.1233573
• Log P: 1.265162
• 摩尔折射率: 108.2048 cm^3
• 极化性: 38.56714 Å^3
• 极化表面积: 79.88 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

• 成盐信息: C2H5OH
• 分类: Derivatives & analogs of Natural Compounds