6-hydroxy-3-methyl-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: 212271
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)C)[nH]c1c2cccc1
• InChI: InChI=1S/C17H18N4O3/c1-20-8-7-10-9-5-3-4-6-11(9)18-13(10)14(20)12-15(22)19-17(24)21(2)16(12)23/h3-6,14,18,22H,7-8H2,1-2H3,(H,19,24)
• InChIKey: QYZNNQNUGSMDPK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268181
• PubChem CID: 4964540

理论计算性质

• Acid pKa: 7.2286596
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.43105084
• LogD (pH = 7.4): 0.5886269
• Log P: 0.76579916
• 摩尔折射率: 98.5595 cm^3
• 极化性: 34.886353 Å^3
• 极化表面积: 88.67 Å^2
• 可自由旋转的化学键: 1
• 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