N-[4-({[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}methyl)phenyl]acetamide

• ChemBase编号: 579862
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1cn(cc1)CCCN(Cc1ccc(NC(=O)C)cc1)Cc1ccncc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN(Cc1ccncc1)CCCn1cncc1
• InChI: InChI=1S/C21H25N5O/c1-18(27)24-21-5-3-19(4-6-21)15-26(16-20-7-9-22-10-8-20)13-2-12-25-14-11-23-17-25/h3-11,14,17H,2,12-13,15-16H2,1H3,(H,24,27)
• InChIKey: UHRKJBPLDJFTGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({[3-(imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}methyl)phenyl]acetamide
• 别名: N-(4-{[[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8322788
• LogD (pH = 7.4): 0.37265852
• Log P: 1.6260403
• 摩尔折射率: 108.7253 cm^3
• 极化性: 40.96211 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -1.85
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9