2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 653731
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c12=NCCn1c(CC(=O)NCC1CN(c3ncccn3)CCC1)cs2
• Canonical SMILES: O=C(Cc1csc2=NCCn12)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H22N6OS/c24-15(9-14-12-25-17-20-6-8-23(14)17)21-10-13-3-1-7-22(11-13)16-18-4-2-5-19-16/h2,4-5,12-13H,1,3,6-11H2,(H,21,24)
• InChIKey: MBEXRKKIPVDMGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.229169
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.09244372
• LogD (pH = 7.4): 0.52444214
• Log P: 0.5423185
• 摩尔折射率: 101.0635 cm^3
• 极化性: 37.37439 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.36
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 5