3-[2-(3,4-dimethoxyphenyl)ethyl]-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: 210991
• 分子式: C26H28N4O5
• 平均质量: 476.52432
• 单一同位素质量: 476.20597002
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCc1cc(c(cc1)OC)OC)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(=O)[nH]c(c(c1=O)C1N(C)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C26H28N4O5/c1-29-12-11-17-16-6-4-5-7-18(16)27-22(17)23(29)21-24(31)28-26(33)30(25(21)32)13-10-15-8-9-19(34-2)20(14-15)35-3/h4-9,14,23,27,31H,10-13H2,1-3H3,(H,28,33)
• InChIKey: SKGUHZWOMLFPQG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266901
• PubChem CID: 4837296

理论计算性质

• Acid pKa: 7.0410714
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.1501942
• LogD (pH = 7.4): 2.1255434
• Log P: 2.400987
• 摩尔折射率: 140.8535 cm^3
• 极化性: 51.35816 Å^3
• 极化表面积: 107.13 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