6-methyl-N-[1-(thian-4-yl)piperidin-4-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 446824
• 分子式: C17H24N4OS2
• 平均质量: 364.52866
• 单一同位素质量: 364.13915341
• SMILES: c1(n2c(nc1C)scc2)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H24N4OS2/c1-12-15(21-8-11-24-17(21)18-12)16(22)19-13-2-6-20(7-3-13)14-4-9-23-10-5-14/h8,11,13-14H,2-7,9-10H2,1H3,(H,19,22)
• InChIKey: OIOKYOHMNCGQMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[1-(thian-4-yl)piperidin-4-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: 6-methyl-N-[1-(thian-4-yl)piperidin-4-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: 6-methyl-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.879969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5614123
• LogD (pH = 7.4): -1.2044823
• Log P: 0.79840475
• 摩尔折射率: 111.8607 cm^3
• 极化性: 38.144886 Å^3
• 极化表面积: 49.64 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: 3.01
• LOG S: -4.43
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3