(1H-imidazol-2-ylmethyl)[2-methoxy-1-(pyridin-2-yl)ethyl]methylamine

• ChemBase编号: 462415
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: N(C(c1ncccc1)COC)(Cc1ncc[nH]1)C
• Canonical SMILES: COCC(N(Cc1ncc[nH]1)C)c1ccccn1
• InChI: InChI=1S/C13H18N4O/c1-17(9-13-15-7-8-16-13)12(10-18-2)11-5-3-4-6-14-11/h3-8,12H,9-10H2,1-2H3,(H,15,16)
• InChIKey: RMMAAZPDUPRFHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)[2-methoxy-1-(pyridin-2-yl)ethyl]methylamine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)[2-methoxy-1-(pyridin-2-yl)ethyl]methylamine
• 别名: (1H-imidazol-2-ylmethyl)(2-methoxy-1-pyridin-2-ylethyl)methylamine

理论计算性质

JChem

• Acid pKa: 12.618191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07089971
• LogD (pH = 7.4): 0.59472454
• Log P: 0.6225924
• 摩尔折射率: 69.6048 cm^3
• 极化性: 27.257843 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: 0.61
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6