N,N-dimethyl-2-{methyl[(4-methyl-1H-imidazol-5-yl)methyl]amino}propanamide

• ChemBase编号: 757195
• 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(C(=O)N(C)C)C)C
• Canonical SMILES: CN(C(C(=O)N(C)C)C)Cc1[nH]cnc1C
• InChI: InChI=1S/C11H20N4O/c1-8-10(13-7-12-8)6-15(5)9(2)11(16)14(3)4/h7,9H,6H2,1-5H3,(H,12,13)
• InChIKey: DQXONBIJPIFTGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{methyl[(4-methyl-1H-imidazol-5-yl)methyl]amino}propanamide
• IUPAC传统名: N,N-dimethyl-2-{methyl[(5-methyl-3H-imidazol-4-yl)methyl]amino}propanamide
• 别名: N,N-dimethyl-2-{methyl[(4-methyl-1H-imidazol-5-yl)methyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 14.055404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0733407
• LogD (pH = 7.4): -0.578819
• Log P: -0.46529907
• 摩尔折射率: 64.2186 cm^3
• 极化性: 24.533865 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.12
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4