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

• ChemBase编号: 623591
• 分子式: C14H16ClN7OS
• 平均质量: 365.84114
• 单一同位素质量: 365.08255685
• SMILES: n1c2n(c(c1Cl)CN1CCN(c3nc(nc(c3)O)N)CC1)ccs2
• Canonical SMILES: Oc1cc(nc(n1)N)N1CCN(CC1)Cc1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C14H16ClN7OS/c15-12-9(22-5-6-24-14(22)19-12)8-20-1-3-21(4-2-20)10-7-11(23)18-13(16)17-10/h5-7H,1-4,8H2,(H3,16,17,18,23)
• InChIKey: LZLVNWBUYRRRNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.552529
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6998383
• LogD (pH = 7.4): 2.0226576
• Log P: 2.0288098
• 摩尔折射率: 108.2659 cm^3
• 极化性: 34.74469 Å^3
• 极化表面积: 95.81 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: 2
• Log P: 1.77
• LOG S: -2.37
• 极化表面积: 95.81 Å^2
• 可自由旋转的化学键: 3