1-hexyl-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: 209062
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCCCC)O)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: CCCCCCn1c(=O)[nH]c(=O)c(c1O)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C21H26N4O3/c1-2-3-4-7-12-25-20(27)16(19(26)24-21(25)28)18-17-14(10-11-22-18)13-8-5-6-9-15(13)23-17/h5-6,8-9,18,22-23,27H,2-4,7,10-12H2,1H3,(H,24,26,28)
• InChIKey: XDMUQFJGTSLWGY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264972
• PubChem CID: 3984092

理论计算性质

• Acid pKa: 6.40901
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.2974522
• LogD (pH = 7.4): 2.0911689
• Log P: 2.1043658
• 摩尔折射率: 116.3404 cm^3
• 极化性: 42.250046 Å^3
• 极化表面积: 97.46 Å^2
• 可自由旋转的化学键: 6
• 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