N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(2-methyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 723888
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1(c(ncc1)C)C(C(=O)NCc1c(nccc1)N(CC)CC)C
• Canonical SMILES: CCN(c1ncccc1CNC(=O)C(n1ccnc1C)C)CC
• InChI: InChI=1S/C17H25N5O/c1-5-21(6-2)16-15(8-7-9-19-16)12-20-17(23)13(3)22-11-10-18-14(22)4/h7-11,13H,5-6,12H2,1-4H3,(H,20,23)
• InChIKey: KCWOAUODQKAHOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(2-methyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(2-methylimidazol-1-yl)propanamide
• 别名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(2-methyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.109054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11346376
• LogD (pH = 7.4): 1.3539902
• Log P: 1.5879155
• 摩尔折射率: 92.3426 cm^3
• 极化性: 34.67757 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.55
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7