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

• ChemBase编号: 213357
• 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)C(C)C)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C19H22N4O3/c1-10(2)23-18(25)14(17(24)21-19(23)26)16-15-12(8-9-22(16)3)11-6-4-5-7-13(11)20-15/h4-7,10,16,20,24H,8-9H2,1-3H3,(H,21,26)
• InChIKey: IBAUKBPEXVRNMM-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-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-hydroxy-3-isopropyl-5-{2-methyl-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164269267
• PubChem CID: 4967126

理论计算性质

• Acid pKa: 7.2360644
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2876531
• LogD (pH = 7.4): 1.4187206
• Log P: 1.5956904
• 摩尔折射率: 107.7269 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: 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