N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 860013
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: n1c([nH]cc1C)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(NCc1[nH]cc(n1)C)CCc1cccnc1
• InChI: InChI=1S/C13H16N4O/c1-10-7-15-12(17-10)9-16-13(18)5-4-11-3-2-6-14-8-11/h2-3,6-8H,4-5,9H2,1H3,(H,15,17)(H,16,18)
• InChIKey: HBSNCQBSPOIUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(pyridin-3-yl)propanamide
• 别名: N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 13.292527
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.659165
• LogD (pH = 7.4): 0.044377264
• Log P: 0.06516351
• 摩尔折射率: 68.0145 cm^3
• 极化性: 26.177334 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: -0.41
• LOG S: -0.64
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5