N-[(dimethyl-1,3-thiazol-5-yl)methyl]-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 551057
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: n1c(c(sc1C)CNC(=O)c1c2c(nc(c1)C)ccc(c2)C)C
• Canonical SMILES: Cc1sc(c(n1)C)CNC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C18H19N3OS/c1-10-5-6-16-14(7-10)15(8-11(2)20-16)18(22)19-9-17-12(3)21-13(4)23-17/h5-8H,9H2,1-4H3,(H,19,22)
• InChIKey: WMHHLXQQBYAUIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-5-yl)methyl]-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-5-yl)methyl]-2,6-dimethylquinoline-4-carboxamide
• 别名: N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2,6-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.031178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.612999
• LogD (pH = 7.4): 2.620058
• Log P: 2.6201487
• 摩尔折射率: 92.2244 cm^3
• 极化性: 36.029396 Å^3
• 极化表面积: 54.88 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: 3.31
• LOG S: -4.4
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3