methyl[1-(pyridin-3-yl)ethyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 375636
• 分子式: C14H17N3
• 平均质量: 227.30488
• 单一同位素质量: 227.14224756
• SMILES: N(C(c1cnccc1)C)(Cc1ccncc1)C
• Canonical SMILES: CC(c1cccnc1)N(Cc1ccncc1)C
• InChI: InChI=1S/C14H17N3/c1-12(14-4-3-7-16-10-14)17(2)11-13-5-8-15-9-6-13/h3-10,12H,11H2,1-2H3
• InChIKey: UBSJWWPHWSOSTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(pyridin-3-yl)ethyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: methyl[1-(pyridin-3-yl)ethyl](pyridin-4-ylmethyl)amine
• 别名: N-methyl-1-pyridin-3-yl-N-(pyridin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.764592
• LogD (pH = 7.4): 0.98874813
• Log P: 1.6203458
• 摩尔折射率: 69.3183 cm^3
• 极化性: 27.039955 Å^3
• 极化表面积: 29.02 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: 0
• Log P: 1.06
• LOG S: 0.55
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4