dimethyl(3-{[5-(1-methyl-1H-imidazol-5-yl)pyridin-2-yl]oxy}propyl)amine

• ChemBase编号: 625519
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(n(cnc1)C)c1cnc(cc1)OCCCN(C)C
• Canonical SMILES: CN(CCCOc1ccc(cn1)c1cncn1C)C
• InChI: InChI=1S/C14H20N4O/c1-17(2)7-4-8-19-14-6-5-12(9-16-14)13-10-15-11-18(13)3/h5-6,9-11H,4,7-8H2,1-3H3
• InChIKey: ATGJPWGWSCAMQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{[5-(1-methyl-1H-imidazol-5-yl)pyridin-2-yl]oxy}propyl)amine
• IUPAC传统名: dimethyl(3-{[5-(3-methylimidazol-4-yl)pyridin-2-yl]oxy}propyl)amine
• 别名: N,N-dimethyl-3-{[5-(1-methyl-1H-imidazol-5-yl)pyridin-2-yl]oxy}propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8240607
• LogD (pH = 7.4): -0.93689126
• Log P: 0.94339645
• 摩尔折射率: 76.4275 cm^3
• 极化性: 30.376484 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 1.62
• LOG S: -1.48
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6