2-(2-methyl-1,3-thiazol-4-yl)-N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}acetamide

• ChemBase编号: 424792
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: n1(c(nc2c1nccc2)CNC(=O)Cc1nc(sc1)C)CCC(C)C
• Canonical SMILES: CC(CCn1c(CNC(=O)Cc2csc(n2)C)nc2c1nccc2)C
• InChI: InChI=1S/C18H23N5OS/c1-12(2)6-8-23-16(22-15-5-4-7-19-18(15)23)10-20-17(24)9-14-11-25-13(3)21-14/h4-5,7,11-12H,6,8-10H2,1-3H3,(H,20,24)
• InChIKey: CHEZJMBNTOHSGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl}acetamide
• 别名: N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.25647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2622478
• LogD (pH = 7.4): 2.2636979
• Log P: 2.263717
• 摩尔折射率: 97.3263 cm^3
• 极化性: 38.08258 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.52
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7