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

• ChemBase编号: 714766
• 分子式: C16H22N4OS2
• 平均质量: 350.50208
• 单一同位素质量: 350.12350334
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H22N4OS2/c21-15(14-11-20-7-10-23-16(20)18-14)17-12-1-5-19(6-2-12)13-3-8-22-9-4-13/h7,10-13H,1-6,8-9H2,(H,17,21)
• InChIKey: IHERWSNLLWFZDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.358636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2005982
• LogD (pH = 7.4): -0.7879642
• Log P: 1.1328838
• 摩尔折射率: 107.0197 cm^3
• 极化性: 36.384403 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: 2.54
• LOG S: -3.92
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3