N-methyl-3-[methyl({[1-(propan-2-yl)-1H-imidazol-5-yl]methyl})amino]butanamide

• ChemBase编号: 634638
• 分子式: C13H24N4O
• 平均质量: 252.35586
• 单一同位素质量: 252.19501141
• SMILES: c1(n(cnc1)C(C)C)CN(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1cncn1C(C)C)C)C
• InChI: InChI=1S/C13H24N4O/c1-10(2)17-9-15-7-12(17)8-16(5)11(3)6-13(18)14-4/h7,9-11H,6,8H2,1-5H3,(H,14,18)
• InChIKey: JZLWRDDAELTXEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[methyl({[1-(propan-2-yl)-1H-imidazol-5-yl]methyl})amino]butanamide
• IUPAC传统名: 3-{[(3-isopropylimidazol-4-yl)methyl](methyl)amino}-N-methylbutanamide
• 别名: 3-[[(1-isopropyl-1H-imidazol-5-yl)methyl](methyl)amino]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 16.079292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0979497
• LogD (pH = 7.4): -0.5393049
• Log P: 0.26153725
• 摩尔折射率: 73.4188 cm^3
• 极化性: 28.207916 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6