N-[1-(thian-4-yl)piperidin-4-yl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 752312
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(nc2n(c1)cccn2)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H23N5OS/c23-16(15-12-22-7-1-6-18-17(22)20-15)19-13-2-8-21(9-3-13)14-4-10-24-11-5-14/h1,6-7,12-14H,2-5,8-11H2,(H,19,23)
• InChIKey: NMFGNRCAYUFRRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(thian-4-yl)piperidin-4-yl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[1-(thian-4-yl)piperidin-4-yl]imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.549969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1879926
• LogD (pH = 7.4): -1.7782913
• Log P: 0.14692795
• 摩尔折射率: 98.2969 cm^3
• 极化性: 36.803787 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.29
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3