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

• ChemBase编号: 481595
• 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)NC(Cc1ncccc1)C)c2)N1CCOCC1
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1)Cc1ccccn1
• InChI: InChI=1S/C21H25N5O2/c1-15(13-17-5-3-4-8-22-17)23-20(27)16-6-7-19-18(14-16)24-21(25(19)2)26-9-11-28-12-10-26/h3-8,14-15H,9-13H2,1-2H3,(H,23,27)
• InChIKey: UBFQVEHZIWGNQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.76344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1732702
• LogD (pH = 7.4): 2.3701684
• Log P: 2.37315
• 摩尔折射率: 107.8684 cm^3
• 极化性: 41.919727 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: 1.17
• LOG S: -1.67
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5