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

• ChemBase编号: 428778
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c12n(c(c(n1)C)CN1CC(N(Cc3oc(cc3)C)CC1)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C19H26N4O2S/c1-14-3-4-17(25-14)12-22-7-6-21(11-16(22)5-9-24)13-18-15(2)20-19-23(18)8-10-26-19/h3-4,8,10,16,24H,5-7,9,11-13H2,1-2H3
• InChIKey: CHXUKAZFJOXBPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)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-[(5-methylfuran-2-yl)methyl]-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-yl}ethanol
• 别名: 2-{1-[(5-methyl-2-furyl)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: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.137678
• LogD (pH = 7.4): 0.57530296
• Log P: 1.0470443
• 摩尔折射率: 115.5553 cm^3
• 极化性: 39.64538 Å^3
• 极化表面积: 57.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.73
• LOG S: -2.26
• 极化表面积: 57.15 Å^2
• 可自由旋转的化学键: 6