2-[(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-4-yl)oxy]pyrimidine

• ChemBase编号: 849603
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C16H17N5O2S/c1-11-13(21-9-10-24-16(21)19-11)14(22)20-7-3-12(4-8-20)23-15-17-5-2-6-18-15/h2,5-6,9-10,12H,3-4,7-8H2,1H3
• InChIKey: GUISZJOSAXRVTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-4-yl)oxy]pyrimidine
• IUPAC传统名: 2-[(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-4-yl)oxy]pyrimidine
• 别名: 6-methyl-5-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]carbonyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5492591
• LogD (pH = 7.4): 0.55009073
• Log P: 0.55010134
• 摩尔折射率: 101.4477 cm^3
• 极化性: 33.63334 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.53
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3