2-methyl-6-[2-(1,2,5-thiadiazole-3-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine

• ChemBase编号: 681063
• 分子式: C20H17N5OS
• 平均质量: 375.44688
• 单一同位素质量: 375.11538119
• SMILES: c12C(N(C(=O)c3nsnc3)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1nsnc1
• InChI: InChI=1S/C20H17N5OS/c1-12-5-4-8-16(22-12)19-18-14(13-6-2-3-7-15(13)23-18)9-10-25(19)20(26)17-11-21-27-24-17/h2-8,11,19,23H,9-10H2,1H3
• InChIKey: BPTHZQGISOAGMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(1,2,5-thiadiazole-3-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• IUPAC传统名: 2-methyl-6-[2-(1,2,5-thiadiazole-3-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• 别名: 1-(6-methyl-2-pyridinyl)-2-(1,2,5-thiadiazol-3-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7261176
• LogD (pH = 7.4): 2.7538977
• Log P: 2.7542639
• 摩尔折射率: 104.4905 cm^3
• 极化性: 40.15675 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 15.143879

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.47
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2