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

• ChemBase编号: 546121
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c12nc(cn1ccs2)CC(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H20N6O2S/c1-21-16(25)7-14(9-19-21)22-3-2-12(10-22)8-18-15(24)6-13-11-23-4-5-26-17(23)20-13/h4-5,7,9,11-12H,2-3,6,8,10H2,1H3,(H,18,24)
• InChIKey: JRQUMMDUMZQCGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-imidazo[2,1-b][1,3]thiazol-6-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: 15.208678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28325373
• LogD (pH = 7.4): -0.27003658
• Log P: -0.2698653
• 摩尔折射率: 111.2999 cm^3
• 极化性: 36.737762 Å^3
• 极化表面积: 82.31 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: 0.07
• LOG S: -3.29
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 5