N-{2-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]ethyl}pyridin-3-amine

• ChemBase编号: 550379
• 分子式: C17H16F2N4O
• 平均质量: 330.3319464
• 单一同位素质量: 330.12921759
• SMILES: c1(c2c(c(ccc2OC)F)F)n(ccn1)CCNc1cnccc1
• Canonical SMILES: COc1ccc(c(c1c1nccn1CCNc1cccnc1)F)F
• InChI: InChI=1S/C17H16F2N4O/c1-24-14-5-4-13(18)16(19)15(14)17-22-8-10-23(17)9-7-21-12-3-2-6-20-11-12/h2-6,8,10-11,21H,7,9H2,1H3
• InChIKey: UFUYXXXCVFCWSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]ethyl}pyridin-3-amine
• IUPAC传统名: N-{2-[2-(2,3-difluoro-6-methoxyphenyl)imidazol-1-yl]ethyl}pyridin-3-amine
• 别名: N-{2-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]ethyl}pyridin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7900877
• LogD (pH = 7.4): 2.278592
• Log P: 2.2877812
• 摩尔折射率: 98.033 cm^3
• 极化性: 32.72876 Å^3
• 极化表面积: 51.97 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: 1
• Log P: 0.56
• LOG S: -2.09
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6