4-({8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1,3-thiazole

• ChemBase编号: 568876
• 分子式: C16H17N3S
• 平均质量: 283.39128
• 单一同位素质量: 283.11431856
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(C2)Cc1ncsc1
• Canonical SMILES: Cc1ccc2c(c1)c1CN(CCc1[nH]2)Cc1cscn1
• InChI: InChI=1S/C16H17N3S/c1-11-2-3-15-13(6-11)14-8-19(5-4-16(14)18-15)7-12-9-20-10-17-12/h2-3,6,9-10,18H,4-5,7-8H2,1H3
• InChIKey: CAKIGHLZOBREPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1,3-thiazole
• IUPAC传统名: 4-({8-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1,3-thiazole
• 别名: 8-methyl-2-(1,3-thiazol-4-ylmethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 16.174665
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3249497
• LogD (pH = 7.4): 2.7146266
• Log P: 2.7227519
• 摩尔折射率: 83.3247 cm^3
• 极化性: 32.759422 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.04
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2