6-hydroxy-1,3-diphenyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 209419
• 分子式: C27H22N4O3
• 平均质量: 450.48858
• 单一同位素质量: 450.16919058
• SMILES: c1(c(n(c(=O)n(c1=O)c1ccccc1)c1ccccc1)O)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Oc1c(c(=O)n(c(=O)n1c1ccccc1)c1ccccc1)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C27H22N4O3/c32-25-22(24-23-20(15-16-28-24)19-13-7-8-14-21(19)29-23)26(33)31(18-11-5-2-6-12-18)27(34)30(25)17-9-3-1-4-10-17/h1-14,24,28-29,32H,15-16H2
• InChIKey: HRZMTJZYIVBRLN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265329
• PubChem CID: 4835482

理论计算性质

• Acid pKa: 6.848643
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.651753
• LogD (pH = 7.4): 3.7704048
• Log P: 3.7333543
• 摩尔折射率: 137.7167 cm^3
• 极化性: 50.36628 Å^3
• 极化表面积: 88.67 Å^2
• 可自由旋转的化学键: 3
• 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