N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase编号: 416262
• 分子式: C19H15N5OS
• 平均质量: 361.4203
• 单一同位素质量: 361.09973113
• SMILES: n1nc(c(s1)CNC(=O)c1cc(nc2c1cccc2)c1ccncc1)C
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)NCc1snnc1C
• InChI: InChI=1S/C19H15N5OS/c1-12-18(26-24-23-12)11-21-19(25)15-10-17(13-6-8-20-9-7-13)22-16-5-3-2-4-14(15)16/h2-10H,11H2,1H3,(H,21,25)
• InChIKey: RLJPBXOQNNIADQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• 别名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(4-pyridinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.941323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5790758
• LogD (pH = 7.4): 2.5974004
• Log P: 2.5976405
• 摩尔折射率: 99.8479 cm^3
• 极化性: 39.954094 Å^3
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.97
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4