N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(propan-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 582344
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c1(nc(sc1)C(C)C)C(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNC(=O)c1csc(n1)C(C)C
• InChI: InChI=1S/C19H25N5O2S/c1-13(2)19-22-16(12-27-19)18(26)21-11-15-5-4-6-20-17(15)24-9-7-23(8-10-24)14(3)25/h4-6,12-13H,7-11H2,1-3H3,(H,21,26)
• InChIKey: FCXQPHTYPRNPOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(propan-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-isopropyl-1,3-thiazole-4-carboxamide
• 别名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-isopropyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.52131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0623729
• LogD (pH = 7.4): 1.7190942
• Log P: 1.7421081
• 摩尔折射率: 106.0307 cm^3
• 极化性: 39.644695 Å^3
• 极化表面积: 78.43 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: 0.5
• LOG S: -2.45
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5