N-methyl-2-(pyridin-4-yl)-N-(thian-4-yl)quinoline-4-carboxamide

• ChemBase编号: 416775
• 分子式: C21H21N3OS
• 平均质量: 363.47594
• 单一同位素质量: 363.14053331
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccncc1)N(C1CCSCC1)C
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2)c1ccncc1)C1CCSCC1
• InChI: InChI=1S/C21H21N3OS/c1-24(16-8-12-26-13-9-16)21(25)18-14-20(15-6-10-22-11-7-15)23-19-5-3-2-4-17(18)19/h2-7,10-11,14,16H,8-9,12-13H2,1H3
• InChIKey: MRNRIMZRHVCRCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyridin-4-yl)-N-(thian-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-methyl-2-(pyridin-4-yl)-N-(thian-4-yl)quinoline-4-carboxamide
• 别名: N-methyl-2-(4-pyridinyl)-N-(tetrahydro-2H-thiopyran-4-yl)-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0784154
• LogD (pH = 7.4): 3.096717
• Log P: 3.0969565
• 摩尔折射率: 105.9115 cm^3
• 极化性: 43.287647 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.05
• LOG S: -3.6
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3