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

• ChemBase编号: 218786
• 分子式: C15H13ClN4O2S
• 平均质量: 348.80732
• 单一同位素质量: 348.04477436
• SMILES: c1(c([nH]c(=S)[nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cc(cc3)Cl
• Canonical SMILES: Clc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=S)[nH]c1=O
• InChI: InChI=1S/C15H13ClN4O2S/c16-6-1-2-9-8(5-6)7-3-4-17-12(11(7)18-9)10-13(21)19-15(23)20-14(10)22/h1-2,5,12,17-18H,3-4H2,(H3,19,20,21,22,23)
• InChIKey: JUVBSRQOLFUIMA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274696
• PubChem CID: 16408733

理论计算性质

• Acid pKa: 6.2466655
• 质子受体: 3
• 质子供体: 5
• LogD (pH = 5.5): 0.34026095
• LogD (pH = 7.4): 0.97956526
• Log P: 1.0227036
• 摩尔折射率: 101.1638 cm^3
• 极化性: 36.436653 Å^3
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 1
• 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