N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 384109
• 分子式: C16H24N8O2
• 平均质量: 360.41416
• 单一同位素质量: 360.20222205
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCCNc1nccc(c1)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCCNc1nccc(c1)C
• InChI: InChI=1S/C16H24N8O2/c1-13-2-3-17-14(10-13)18-4-5-19-16(25)12-24-15(20-21-22-24)11-23-6-8-26-9-7-23/h2-3,10H,4-9,11-12H2,1H3,(H,17,18)(H,19,25)
• InChIKey: GPBMKGOZUWANKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.919794
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.1636164
• LogD (pH = 7.4): -1.0860032
• Log P: -0.7918033
• 摩尔折射率: 110.7629 cm^3
• 极化性: 36.335293 Å^3
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.64
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 8