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

• ChemBase编号: 427264
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C18H25N5OS/c1-3-5-16-21-15(13-25-16)18(24)20-12-14-6-4-7-19-17(14)23-10-8-22(2)9-11-23/h4,6-7,13H,3,5,8-12H2,1-2H3,(H,20,24)
• InChIKey: QQEPZZJBFZLVJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.540522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42133984
• LogD (pH = 7.4): 2.107644
• Log P: 2.4167962
• 摩尔折射率: 101.786 cm^3
• 极化性: 38.085167 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.56
• LOG S: -3.15
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6