N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 382662
• 分子式: C16H20N6O2S2
• 平均质量: 392.499
• 单一同位素质量: 392.10891591
• SMILES: c12nc(cn1ccs2)CNc1nc(c(S(=O)(=O)C)cn1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C16H20N6O2S2/c1-26(23,24)13-9-19-15(21-14(13)11-3-2-4-17-7-11)18-8-12-10-22-5-6-25-16(22)20-12/h5-6,9-11,17H,2-4,7-8H2,1H3,(H,18,19,21)
• InChIKey: WMKRYSKEWNLJKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.815032
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0861933
• LogD (pH = 7.4): -1.8218255
• Log P: 0.0584136
• 摩尔折射率: 113.2796 cm^3
• 极化性: 38.75153 Å^3
• 极化表面积: 101.28 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: 6
• 质子供体: 2
• Log P: 0.67
• LOG S: -1.63
• 极化表面积: 101.28 Å^2
• 可自由旋转的化学键: 5