N-[(5-ethylpyridin-2-yl)methyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 357350
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1ncc(cc1)CC)c2)N1CCOCC1
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C21H25N5O2/c1-3-15-4-6-17(22-13-15)14-23-20(27)16-5-7-19-18(12-16)24-21(25(19)2)26-8-10-28-11-9-26/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,23,27)
• InChIKey: WVAAXUUWDRQXLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-1-methyl-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.526741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4719923
• LogD (pH = 7.4): 2.6744916
• Log P: 2.6775525
• 摩尔折射率: 108.3924 cm^3
• 极化性: 41.840485 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.27
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5