[(1-methyl-1H-imidazol-2-yl)methyl](2-methylpropyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 507791
• 分子式: C15H22N4
• 平均质量: 258.36198
• 单一同位素质量: 258.18444672
• SMILES: c1(n(ccn1)C)CN(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1nccn1C)Cc1ccccn1)C
• InChI: InChI=1S/C15H22N4/c1-13(2)10-19(11-14-6-4-5-7-16-14)12-15-17-8-9-18(15)3/h4-9,13H,10-12H2,1-3H3
• InChIKey: GSVZSABYJGILLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-imidazol-2-yl)methyl](2-methylpropyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(1-methylimidazol-2-yl)methyl](2-methylpropyl)(pyridin-2-ylmethyl)amine
• 别名: 2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(pyridin-2-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0039736
• LogD (pH = 7.4): 1.877198
• Log P: 1.9255909
• 摩尔折射率: 77.4569 cm^3
• 极化性: 30.181425 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 1.55
• LOG S: -0.1
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6