3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-(1,3-thiazol-2-yl)benzamide

• ChemBase编号: 607430
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: N(c1nccs1)C(=O)c1cc(CN(Cc2ccncc2)CC)ccc1
• Canonical SMILES: CCN(Cc1ccncc1)Cc1cccc(c1)C(=O)Nc1nccs1
• InChI: InChI=1S/C19H20N4OS/c1-2-23(13-15-6-8-20-9-7-15)14-16-4-3-5-17(12-16)18(24)22-19-21-10-11-25-19/h3-12H,2,13-14H2,1H3,(H,21,22,24)
• InChIKey: XOVUKROTSNTSNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.153305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90367806
• LogD (pH = 7.4): 2.6422179
• Log P: 3.2131789
• 摩尔折射率: 102.0202 cm^3
• 极化性: 38.299736 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.62
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7