2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 544433
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c12=NCCn1c(CC(=O)NCC1CN(c3cc(=O)n(nc3)C)CC1)cs2
• Canonical SMILES: O=C(Cc1csc2=NCCn12)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H22N6O2S/c1-21-16(25)7-13(9-20-21)22-4-2-12(10-22)8-19-15(24)6-14-11-26-17-18-3-5-23(14)17/h7,9,11-12H,2-6,8,10H2,1H3,(H,19,24)
• InChIKey: PVJWKMZDTVLJRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.464922
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7690167
• LogD (pH = 7.4): -1.1543372
• Log P: -1.136489
• 摩尔折射率: 103.9174 cm^3
• 极化性: 37.93121 Å^3
• 极化表面积: 80.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.47
• LOG S: -1.99
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 5