3-(2-amino-1,3-thiazol-4-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 415470
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: n1c(scc1CCC(=O)NCc1c(N2CCN(CC2)C)nccc1)N
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CCc1csc(n1)N
• InChI: InChI=1S/C17H24N6OS/c1-22-7-9-23(10-8-22)16-13(3-2-6-19-16)11-20-15(24)5-4-14-12-25-17(18)21-14/h2-3,6,12H,4-5,7-11H2,1H3,(H2,18,21)(H,20,24)
• InChIKey: FSVRWBVIEWHGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide
• 别名: 3-(2-amino-1,3-thiazol-4-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.184846
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.139852
• LogD (pH = 7.4): 0.60676104
• Log P: 0.91675067
• 摩尔折射率: 100.8917 cm^3
• 极化性: 37.66859 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.87
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6