3-(5-chloro-2-methylphenyl)-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: 207897
• 分子式: C22H19ClN4O3
• 平均质量: 422.86426
• 单一同位素质量: 422.11456817
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cccc3)c1cc(ccc1C)Cl
• Canonical SMILES: Clc1ccc(c(c1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O)C
• InChI: InChI=1S/C22H19ClN4O3/c1-11-6-7-12(23)10-16(11)27-21(29)17(20(28)26-22(27)30)19-18-14(8-9-24-19)13-4-2-3-5-15(13)25-18/h2-7,10,19,24-25,28H,8-9H2,1H3,(H,26,30)
• InChIKey: OHAUJTAZALKERH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-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: 164263807
• PubChem CID: 4833773

理论计算性质

• Acid pKa: 5.679232
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.7236142
• LogD (pH = 7.4): 1.9613881
• Log P: 2.0321083
• 摩尔折射率: 122.8884 cm^3
• 极化性: 44.407852 Å^3
• 极化表面积: 97.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers (3:2)
• 分类: Derivatives & analogs of Natural Compounds