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

• ChemBase编号: 218363
• 分子式: C17H17ClN4O2S
• 平均质量: 376.86048
• 单一同位素质量: 376.07607448
• SMILES: c1(c(n(c(=S)n(c1=O)C)C)O)C1c2[nH]c3c(c2CCN1)cc(cc3)Cl
• Canonical SMILES: Clc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)n(C)c(=S)n(c1=O)C
• InChI: InChI=1S/C17H17ClN4O2S/c1-21-15(23)12(16(24)22(2)17(21)25)14-13-9(5-6-19-14)10-7-8(18)3-4-11(10)20-13/h3-4,7,14,19-20,23H,5-6H2,1-2H3
• InChIKey: LPOLPJTVKPSURU-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-1,3-dimethyl-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-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

登记号

• PubChem SID: 164274273
• PubChem CID: 16408332

理论计算性质

• Acid pKa: 6.288073
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.792608
• LogD (pH = 7.4): 1.4842072
• Log P: 1.512065
• 摩尔折射率: 110.9572 cm^3
• 极化性: 40.118004 Å^3
• 极化表面积: 71.6 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

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