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

• ChemBase编号: 210820
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C1CCCCCC1)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Oc1[nH]c(=O)n(c(=O)c1C1NCCc2c1[nH]c1c2cccc1)C1CCCCCC1
• InChI: InChI=1S/C22H26N4O3/c27-20-17(21(28)26(22(29)25-20)13-7-3-1-2-4-8-13)19-18-15(11-12-23-19)14-9-5-6-10-16(14)24-18/h5-6,9-10,13,19,23-24,27H,1-4,7-8,11-12H2,(H,25,29)
• InChIKey: QXUGYLTZZLUJHX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266730
• PubChem CID: 4837075

理论计算性质

• Acid pKa: 6.4139323
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.3287178
• LogD (pH = 7.4): 2.1254897
• Log P: 2.138669
• 摩尔折射率: 118.88 cm^3
• 极化性: 43.363045 Å^3
• 极化表面积: 97.46 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