3-(butan-2-yl)-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: 200311
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)C(CC)C)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: CCC(n1c(=S)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O)C
• InChI: InChI=1S/C19H22N4O2S/c1-3-10(2)23-18(25)14(17(24)22-19(23)26)16-15-12(8-9-20-16)11-6-4-5-7-13(11)21-15/h4-7,10,16,20-21,24H,3,8-9H2,1-2H3,(H,22,26)
• InChIKey: GWYFWTXDOYLZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(butan-2-yl)-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: 6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-3-(sec-butyl)-2-sulfanylidene-1H-pyrimidin-4-one

登记号

• PubChem SID: 164256221
• PubChem CID: 3405878

理论计算性质

• Acid pKa: 6.687636
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.2895877
• LogD (pH = 7.4): 2.3194923
• Log P: 2.2884107
• 摩尔折射率: 114.9471 cm^3
• 极化性: 41.9487 Å^3
• 极化表面积: 80.39 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds