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

• ChemBase编号: 214429
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCC)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CCCn1c(=O)[nH]c(c(c1=O)C1N(C)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C19H22N4O3/c1-3-9-23-18(25)14(17(24)21-19(23)26)16-15-12(8-10-22(16)2)11-6-4-5-7-13(11)20-15/h4-7,16,20,24H,3,8-10H2,1-2H3,(H,21,26)
• InChIKey: UKJBYTIOYPHQJA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270339
• PubChem CID: 4869999

理论计算性质

• Acid pKa: 7.251006
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.358325
• LogD (pH = 7.4): 1.5217519
• Log P: 1.6940255
• 摩尔折射率: 107.8321 cm^3
• 极化性: 38.567142 Å^3
• 极化表面积: 88.67 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