2-acetamido-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 461074
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c1(sc(nc1)NC(=O)C)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cnc(s1)NC(=O)C
• InChI: InChI=1S/C17H22N6O2S/c1-12(24)21-17-20-11-14(26-17)16(25)19-10-13-4-3-5-18-15(13)23-8-6-22(2)7-9-23/h3-5,11H,6-10H2,1-2H3,(H,19,25)(H,20,21,24)
• InChIKey: LPMZOMAXEROXCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-acetamido-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2-(acetylamino)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.696681
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.178277
• LogD (pH = 7.4): 0.5078204
• Log P: 0.8171764
• 摩尔折射率: 102.6098 cm^3
• 极化性: 37.59325 Å^3
• 极化表面积: 90.46 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: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.37
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5