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

• ChemBase编号: 501292
• 分子式: C18H20N4OS2
• 平均质量: 372.5076
• 单一同位素质量: 372.10785328
• SMILES: n1c(scc1CN(C(=O)CN(Cc1ccncc1)C)C)c1sccc1
• Canonical SMILES: CN(CC(=O)N(Cc1csc(n1)c1cccs1)C)Cc1ccncc1
• InChI: InChI=1S/C18H20N4OS2/c1-21(10-14-5-7-19-8-6-14)12-17(23)22(2)11-15-13-25-18(20-15)16-4-3-9-24-16/h3-9,13H,10-12H2,1-2H3
• InChIKey: UJLCWQKFNZUHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: N~1~,N~2~-dimethyl-N~2~-(4-pyridinylmethyl)-N~1~-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.71057063
• LogD (pH = 7.4): 1.9730741
• Log P: 2.082019
• 摩尔折射率: 111.4343 cm^3
• 极化性: 39.531048 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.43
• LOG S: -2.69
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7