N-methyl-3-{methyl[(4-methyl-1H-imidazol-5-yl)methyl]amino}butanamide

• ChemBase编号: 424378
• 分子式: C11H20N4O
• 平均质量: 224.3027
• 单一同位素质量: 224.16371128
• SMILES: c1(c(nc[nH]1)C)CN(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1[nH]cnc1C)C)C
• InChI: InChI=1S/C11H20N4O/c1-8(5-11(16)12-3)15(4)6-10-9(2)13-7-14-10/h7-8H,5-6H2,1-4H3,(H,12,16)(H,13,14)
• InChIKey: IBUUXFGCJKGPRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.051184
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.3407354
• LogD (pH = 7.4): -1.5274594
• Log P: -0.6041516
• 摩尔折射率: 63.9462 cm^3
• 极化性: 24.533865 Å^3
• 极化表面积: 61.02 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: -0.22
• LOG S: -1.96
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5