2-methyl-6-[2-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine

• ChemBase编号: 443059
• 分子式: C21H20N4S
• 平均质量: 360.4753
• 单一同位素质量: 360.14086766
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1nccs1
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)Cc1nccs1
• InChI: InChI=1S/C21H20N4S/c1-14-5-4-8-18(23-14)21-20-16(15-6-2-3-7-17(15)24-20)9-11-25(21)13-19-22-10-12-26-19/h2-8,10,12,21,24H,9,11,13H2,1H3
• InChIKey: DSWRHAYYSWTBIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• IUPAC传统名: 2-methyl-6-[2-(1,3-thiazol-2-ylmethyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• 别名: 1-(6-methyl-2-pyridinyl)-2-(1,3-thiazol-2-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.237518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3175454
• LogD (pH = 7.4): 3.360746
• Log P: 3.3613255
• 摩尔折射率: 104.2926 cm^3
• 极化性: 41.46342 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.86
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3