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

• ChemBase编号: 545250
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(c(CNC(=O)c2cc3ncsc3cc2)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1ccc2c(c1)ncs2)CC
• InChI: InChI=1S/C18H20N4OS/c1-3-22(4-2)17-14(6-5-9-19-17)11-20-18(23)13-7-8-16-15(10-13)21-12-24-16/h5-10,12H,3-4,11H2,1-2H3,(H,20,23)
• InChIKey: GNNKQYPOASMTBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.548829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4088748
• LogD (pH = 7.4): 3.0859907
• Log P: 3.110706
• 摩尔折射率: 97.7988 cm^3
• 极化性: 37.494614 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.24
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6