3-cyclohexyl-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 200578
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)C1CCCCC1)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Oc1[nH]c(=S)n(c(=O)c1C1NCCc2c1[nH]c1c2cccc1)C1CCCCC1
• InChI: InChI=1S/C21H24N4O2S/c26-19-16(20(27)25(21(28)24-19)12-6-2-1-3-7-12)18-17-14(10-11-22-18)13-8-4-5-9-15(13)23-17/h4-5,8-9,12,18,22-23,26H,1-3,6-7,10-11H2,(H,24,28)
• InChIKey: UOFAJPGULOPCKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 3-cyclohexyl-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1H-pyrimidin-4-one

登记号

• PubChem SID: 164256488
• PubChem CID: 3751993

理论计算性质

• Acid pKa: 6.683456
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.7927344
• LogD (pH = 7.4): 2.8160949
• Log P: 2.7877438
• 摩尔折射率: 122.2699 cm^3
• 极化性: 44.903618 Å^3
• 极化表面积: 80.39 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

• 简要说明: 100%DMSO
• 分类: Derivatives & analogs of Natural Compounds