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

• ChemBase编号: 446489
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(C(=O)NCc2c(N3CCN(CC3)C)nccc2)c(ncs1)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1scnc1C
• InChI: InChI=1S/C16H21N5OS/c1-12-14(23-11-19-12)16(22)18-10-13-4-3-5-17-15(13)21-8-6-20(2)7-9-21/h3-5,11H,6-10H2,1-2H3,(H,18,22)
• InChIKey: DEYQTABCRJNHJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.365803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9688836
• LogD (pH = 7.4): 0.7174332
• Log P: 1.0265862
• 摩尔折射率: 92.865 cm^3
• 极化性: 34.41479 Å^3
• 极化表面积: 61.36 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: 0.53
• LOG S: -2.92
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4