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

• ChemBase编号: 587960
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)c2cc3ncsc3cc2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1ccc2c(c1)ncs2
• InChI: InChI=1S/C19H21N5OS/c1-23-7-9-24(10-8-23)18-15(3-2-6-20-18)12-21-19(25)14-4-5-17-16(11-14)22-13-26-17/h2-6,11,13H,7-10,12H2,1H3,(H,21,25)
• InChIKey: IAAHPENSUPZULM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.548261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24873002
• LogD (pH = 7.4): 1.9350568
• Log P: 2.2442098
• 摩尔折射率: 104.3517 cm^3
• 极化性: 40.13407 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: 1.76
• LOG S: -3.86
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4