1-(4-chlorophenyl)-6-hydroxy-3-methyl-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: 213713
• 分子式: C23H21ClN4O3
• 平均质量: 436.89084
• 单一同位素质量: 436.13021823
• SMILES: c1(c(n(c(=O)n(c1=O)C)c1ccc(cc1)Cl)O)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: Clc1ccc(cc1)n1c(O)c(c(=O)n(c1=O)C)C1N(C)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C23H21ClN4O3/c1-26-12-11-16-15-5-3-4-6-17(15)25-19(16)20(26)18-21(29)27(2)23(31)28(22(18)30)14-9-7-13(24)8-10-14/h3-10,20,25,30H,11-12H2,1-2H3
• InChIKey: KIUQPFCYGGEVMJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269623
• PubChem CID: 4868805

理论计算性质

• Acid pKa: 7.54934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.019186
• LogD (pH = 7.4): 3.3640604
• Log P: 3.4682682
• 摩尔折射率: 128.0386 cm^3
• 极化性: 46.325607 Å^3
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 2
• 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