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

• ChemBase编号: 451305
• 分子式: C16H11FN6
• 平均质量: 306.2971432
• 单一同位素质量: 306.1029226
• SMILES: c1(c(nc(cc1c1cnc(nc1)N)c1cc(F)ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)N)c1cccc(c1)F
• InChI: InChI=1S/C16H11FN6/c17-11-3-1-2-9(4-11)14-5-12(13(6-18)15(19)23-14)10-7-21-16(20)22-8-10/h1-5,7-8H,(H2,19,23)(H2,20,21,22)
• InChIKey: IRSSRNLTIOYJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-aminopyrimidin-5-yl)-6-(3-fluorophenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-aminopyrimidin-5-yl)-6-(3-fluorophenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2-aminopyrimidin-5-yl)-6-(3-fluorophenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.47128
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.124742
• LogD (pH = 7.4): 2.126531
• Log P: 2.1265538
• 摩尔折射率: 86.0641 cm^3
• 极化性: 33.304855 Å^3
• 极化表面积: 114.5 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: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.76
• 极化表面积: 114.5 Å^2
• 可自由旋转的化学键: 2