3-[2-(3,4-dimethoxyphenyl)ethyl]-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: 215501
• 分子式: C27H30N4O5
• 平均质量: 490.5509
• 单一同位素质量: 490.22162008
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCc1cc(c(cc1)OC)OC)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)CCc1ccc(c(c1)OC)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C27H30N4O5/c1-4-30-13-12-18-17-7-5-6-8-19(17)28-23(18)24(30)22-25(32)29-27(34)31(26(22)33)14-11-16-9-10-20(35-2)21(15-16)36-3/h5-10,15,24,28,32H,4,11-14H2,1-3H3,(H,29,34)
• InChIKey: XPKTVUCYAJWAFX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271411
• PubChem CID: 16406081

理论计算性质

• Acid pKa: 5.9613514
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.3255348
• LogD (pH = 7.4): 2.4738371
• Log P: 2.6658673
• 摩尔折射率: 145.6021 cm^3
• 极化性: 53.19865 Å^3
• 极化表面积: 107.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Tautomers
• 分类: Derivatives & analogs of Natural Compounds