(butan-2-yl)[(5-ethylpyridin-2-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 455163
• 分子式: C18H25N3
• 平均质量: 283.4112
• 单一同位素质量: 283.20484782
• SMILES: N(Cc1ncc(cc1)CC)(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1ccc(cn1)CC)Cc1ccncc1)C
• InChI: InChI=1S/C18H25N3/c1-4-15(3)21(13-17-8-10-19-11-9-17)14-18-7-6-16(5-2)12-20-18/h6-12,15H,4-5,13-14H2,1-3H3
• InChIKey: XNKWAVGZJWFXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(5-ethylpyridin-2-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](pyridin-4-ylmethyl)sec-butylamine
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3493022
• LogD (pH = 7.4): 3.0564923
• Log P: 3.539138
• 摩尔折射率: 87.7109 cm^3
• 极化性: 34.34639 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -1.65
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 7