N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 648869
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)CC1N(C(C)C)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C16H24N6O2S/c1-10(2)21-7-6-18-15(24)13(21)8-14(23)17-5-4-12-9-22-16(19-12)25-11(3)20-22/h9-10,13H,4-8H2,1-3H3,(H,17,23)(H,18,24)
• InChIKey: LSMHIZAWMQJVER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)acetamide
• 别名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]acetamide

理论计算性质

JChem

• 极化性: 36.411568 Å^3
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.004082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6017431
• LogD (pH = 7.4): -0.17017269
• Log P: 0.0059038983
• 摩尔折射率: 116.0198 cm^3

Provided by Chembridge

• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.93