3-[2-(3,4-dimethoxyphenyl)ethyl]-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: 201338
• 分子式: C25H26N4O5
• 平均质量: 462.49774
• 单一同位素质量: 462.19031995
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCc1cc(c(cc1)OC)OC)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C25H26N4O5/c1-33-18-8-7-14(13-19(18)34-2)10-12-29-24(31)20(23(30)28-25(29)32)22-21-16(9-11-26-22)15-5-3-4-6-17(15)27-21/h3-8,13,22,26-27,30H,9-12H2,1-2H3,(H,28,32)
• InChIKey: VGQGFSRKOZSTLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-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: 164257248
• PubChem CID: 3742470

理论计算性质

• Acid pKa: 6.135053
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.7491069
• LogD (pH = 7.4): 1.3078213
• Log P: 1.3546041
• 摩尔折射率: 135.5588 cm^3
• 极化性: 49.51812 Å^3
• 极化表面积: 115.92 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