N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 819306
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c12nc(cn1CCS2)CNC(=O)c1c2c(onc2C)nc(c1)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)NCc1nc2n(c1)CCS2)C
• InChI: InChI=1S/C15H15N5O2S/c1-8-5-11(12-9(2)19-22-14(12)17-8)13(21)16-6-10-7-20-3-4-23-15(20)18-10/h5,7H,3-4,6H2,1-2H3,(H,16,21)
• InChIKey: NLGCVQCPWCPRDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,6-dimethylisoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.78466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5938832
• LogD (pH = 7.4): 0.6353661
• Log P: 0.63592327
• 摩尔折射率: 87.1898 cm^3
• 极化性: 32.876728 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.1
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 3