2-amino-4-(4-fluorophenyl)-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 551007
• 分子式: C18H13FN4
• 平均质量: 304.3210232
• 单一同位素质量: 304.11242466
• SMILES: c1(c(nc(cc1c1ccc(cc1)F)c1ncc(cc1)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)F)c1ccc(cn1)C
• InChI: InChI=1S/C18H13FN4/c1-11-2-7-16(22-10-11)17-8-14(15(9-20)18(21)23-17)12-3-5-13(19)6-4-12/h2-8,10H,1H3,(H2,21,23)
• InChIKey: WKNZKNBSCJEUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-fluorophenyl)-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4-fluorophenyl)-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-(4-fluorophenyl)-5'-methyl-2,2'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.053663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.878814
• LogD (pH = 7.4): 3.8817656
• Log P: 3.8818035
• 摩尔折射率: 87.2657 cm^3
• 极化性: 34.85409 Å^3
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.82
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 2