N,1-dimethyl-N-[1-(pyridin-3-yl)ethyl]-1H-imidazole-2-carboxamide

• ChemBase编号: 397038
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: c1(C(=O)N(C(c2cnccc2)C)C)n(ccn1)C
• Canonical SMILES: CN(C(=O)c1nccn1C)C(c1cccnc1)C
• InChI: InChI=1S/C13H16N4O/c1-10(11-5-4-6-14-9-11)17(3)13(18)12-15-7-8-16(12)2/h4-10H,1-3H3
• InChIKey: UDDKQNUJSNBCDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[1-(pyridin-3-yl)ethyl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[1-(pyridin-3-yl)ethyl]imidazole-2-carboxamide
• 别名: N,1-dimethyl-N-(1-pyridin-3-ylethyl)-1H-imidazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.60687506
• LogD (pH = 7.4): 0.67638725
• Log P: 0.6773649
• 摩尔折射率: 69.133 cm^3
• 极化性: 25.968609 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.08
• LOG S: -1.06
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3