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

• ChemBase编号: 215174
• 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)C(CC)C)O)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCN1CCc2c(C1c1c(=O)[nH]c(=O)n(c1O)C(CC)C)[nH]c1c2cccc1
• InChI: InChI=1S/C21H26N4O3/c1-4-12(3)25-20(27)16(19(26)23-21(25)28)18-17-14(10-11-24(18)5-2)13-8-6-7-9-15(13)22-17/h6-9,12,18,22,27H,4-5,10-11H2,1-3H3,(H,23,26,28)
• InChIKey: BOZXGOZPEVRBCU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271084
• PubChem CID: 16405800

理论计算性质

• Acid pKa: 7.3014436
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9911381
• LogD (pH = 7.4): 2.2721481
• Log P: 2.4276295
• 摩尔折射率: 116.9995 cm^3
• 极化性: 42.250015 Å^3
• 极化表面积: 88.67 Å^2
• 可自由旋转的化学键: 4
• 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