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

• ChemBase编号: 212570
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(c(n(c(=O)n(c1=O)CCC)CCC)O)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: CCCn1c(O)c(C2NCCc3c2[nH]c2c3cccc2)c(=O)n(c1=O)CCC
• InChI: InChI=1S/C21H26N4O3/c1-3-11-24-19(26)16(20(27)25(12-4-2)21(24)28)18-17-14(9-10-22-18)13-7-5-6-8-15(13)23-17/h5-8,18,22-23,26H,3-4,9-12H2,1-2H3
• InChIKey: WFHSQTAAXISPMG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268480
• PubChem CID: 4965248

理论计算性质

• Acid pKa: 6.383834
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.064732
• LogD (pH = 7.4): 1.8373443
• Log P: 1.853625
• 摩尔折射率: 116.7067 cm^3
• 极化性: 42.250046 Å^3
• 极化表面积: 88.67 Å^2
• 可自由旋转的化学键: 5
• 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