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

• ChemBase编号: 397535
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H18N6O2S/c1-20-14(23)6-12(8-18-20)21-3-2-11(9-21)7-17-15(24)13-10-22-4-5-25-16(22)19-13/h4-6,8,10-11H,2-3,7,9H2,1H3,(H,17,24)
• InChIKey: RLFURJFXMAGBCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.256125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25006333
• LogD (pH = 7.4): -0.25003114
• Log P: -0.2500307
• 摩尔折射率: 107.2485 cm^3
• 极化性: 34.715267 Å^3
• 极化表面积: 82.31 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.5
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 4