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

• ChemBase编号: 467815
• 分子式: C14H22N4OS
• 平均质量: 294.41568
• 单一同位素质量: 294.15143234
• SMILES: c12n(c(c(n1)C)CN1CC(N(CC1)C)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1C)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C14H22N4OS/c1-11-13(18-6-8-20-14(18)15-11)10-17-5-4-16(2)12(9-17)3-7-19/h6,8,12,19H,3-5,7,9-10H2,1-2H3
• InChIKey: VSQXXEXWWVJIPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5046372
• LogD (pH = 7.4): -0.7234313
• Log P: 0.06276318
• 摩尔折射率: 93.4021 cm^3
• 极化性: 31.417912 Å^3
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -0.7
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 4