2,2-dimethyl-N-[1-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide

• ChemBase编号: 494209
• 分子式: C20H26N6O2S
• 平均质量: 414.52444
• 单一同位素质量: 414.1837951
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CCC(n2c(NC(=O)C(C)(C)C)ccn2)CC1
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C20H26N6O2S/c1-13-16(25-11-12-29-19(25)22-13)17(27)24-9-6-14(7-10-24)26-15(5-8-21-26)23-18(28)20(2,3)4/h5,8,11-12,14H,6-7,9-10H2,1-4H3,(H,23,28)
• InChIKey: WBPTYLRHKHWOPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[1-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide
• IUPAC传统名: 2,2-dimethyl-N-[2-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-4-yl)pyrazol-3-yl]propanamide
• 别名: 2,2-dimethyl-N-(1-{1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.3784485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5059904
• LogD (pH = 7.4): 1.506883
• Log P: 1.5068948
• 摩尔折射率: 135.0963 cm^3
• 极化性: 41.933872 Å^3
• 极化表面积: 84.53 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: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -6.22
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 4