[(4,6-dimethylpyridin-2-yl)methyl][(1-ethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 616616
• 分子式: C15H22N4
• 平均质量: 258.36198
• 单一同位素质量: 258.18444672
• SMILES: c1(cn(nc1)CC)CN(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1cc(C)cc(n1)C)C
• InChI: InChI=1S/C15H22N4/c1-5-19-10-14(8-16-19)9-18(4)11-15-7-12(2)6-13(3)17-15/h6-8,10H,5,9,11H2,1-4H3
• InChIKey: MIXMRZCSRWDAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4,6-dimethylpyridin-2-yl)methyl][(1-ethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: [(4,6-dimethylpyridin-2-yl)methyl][(1-ethylpyrazol-4-yl)methyl]methylamine
• 别名: 1-(4,6-dimethylpyridin-2-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7937653
• LogD (pH = 7.4): 1.8669055
• Log P: 1.9323747
• 摩尔折射率: 89.8189 cm^3
• 极化性: 30.015549 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 1.76
• LOG S: -0.28
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5