(butan-2-yl)({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 515667
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(n(ccn1)CCOC)CN(Cc1cnccc1)C(CC)C
• Canonical SMILES: COCCn1ccnc1CN(C(CC)C)Cc1cccnc1
• InChI: InChI=1S/C17H26N4O/c1-4-15(2)21(13-16-6-5-7-18-12-16)14-17-19-8-9-20(17)10-11-22-3/h5-9,12,15H,4,10-11,13-14H2,1-3H3
• InChIKey: ALMCBJJHSHFIIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)imidazol-2-yl]methyl}(pyridin-3-ylmethyl)sec-butylamine
• 别名: N-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-N-(pyridin-3-ylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3336254
• LogD (pH = 7.4): 1.6708392
• Log P: 1.8487456
• 摩尔折射率: 88.9698 cm^3
• 极化性: 34.545902 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -0.16
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9