1-hexyl-6-hydroxy-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: 214121
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCCCC)O)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CCCCCCn1c(=O)[nH]c(=O)c(c1O)C1N(C)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C22H28N4O3/c1-3-4-5-8-12-26-21(28)17(20(27)24-22(26)29)19-18-15(11-13-25(19)2)14-9-6-7-10-16(14)23-18/h6-7,9-10,19,23,28H,3-5,8,11-13H2,1-2H3,(H,24,27,29)
• InChIKey: AOEORPGOXPBZCE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270031
• PubChem CID: 4869501

理论计算性质

• Acid pKa: 7.2742143
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.696743
• LogD (pH = 7.4): 2.8845758
• Log P: 3.0510454
• 摩尔折射率: 121.6351 cm^3
• 极化性: 44.092087 Å^3
• 极化表面积: 88.67 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