2-methyl-6-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 469734
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12n(c(c(n1)C)CN1CCC(c3nc(nc(c3)O)C)CC1)ccs2
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C17H21N5OS/c1-11-15(22-7-8-24-17(22)18-11)10-21-5-3-13(4-6-21)14-9-16(23)20-12(2)19-14/h7-9,13H,3-6,10H2,1-2H3,(H,19,20,23)
• InChIKey: AXYGWYSJWTXIDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.693724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.028059773
• LogD (pH = 7.4): 1.7468169
• Log P: 2.2360477
• 摩尔折射率: 106.4949 cm^3
• 极化性: 35.699837 Å^3
• 极化表面积: 66.55 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: 1
• Log P: 1.3
• LOG S: -1.81
• 极化表面积: 66.55 Å^2
• 可自由旋转的化学键: 3