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

• ChemBase编号: 213421
• 分子式: C25H26N4O6
• 平均质量: 478.49714
• 单一同位素质量: 478.18523457
• SMILES: n1(c(c(c(=O)[nH]c1=O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC)O)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)Cn1c(=O)[nH]c(=O)c(c1O)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C25H26N4O6/c1-33-14-4-5-19-18(11-14)17-6-7-26-22(21(17)27-19)20-23(30)28-25(32)29(24(20)31)12-13-8-15(34-2)10-16(9-13)35-3/h4-5,8-11,22,26-27,31H,6-7,12H2,1-3H3,(H,28,30,32)
• InChIKey: BJILTRCVLSTIJL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269331
• PubChem CID: 4967249

理论计算性质

• Acid pKa: 5.9603925
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.25240663
• LogD (pH = 7.4): 0.6737204
• Log P: 0.734292
• 摩尔折射率: 137.267 cm^3
• 极化性: 50.202835 Å^3
• 极化表面积: 125.15 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