3-cycloheptyl-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: 213751
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C1CCCCCC1)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)C1CCCCCC1
• InChI: InChI=1S/C23H28N4O4/c1-31-14-8-9-17-16(12-14)15-10-11-24-20(19(15)25-17)18-21(28)26-23(30)27(22(18)29)13-6-4-2-3-5-7-13/h8-9,12-13,20,24-25,28H,2-7,10-11H2,1H3,(H,26,30)
• InChIKey: HQECRVLCHNZMNR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269661
• PubChem CID: 4868877

理论计算性质

• Acid pKa: 6.23983
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.1328478
• LogD (pH = 7.4): 1.7812195
• Log P: 1.8156182
• 摩尔折射率: 125.3432 cm^3
• 极化性: 45.8836 Å^3
• 极化表面积: 106.69 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