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

• ChemBase编号: 628989
• 分子式: C17H12FN5O
• 平均质量: 321.3084832
• 单一同位素质量: 321.10258825
• SMILES: c1(c(nc(cc1c1cnc(nc1)OC)c1cc(F)ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)OC)c1cccc(c1)F
• InChI: InChI=1S/C17H12FN5O/c1-24-17-21-8-11(9-22-17)13-6-15(23-16(20)14(13)7-19)10-3-2-4-12(18)5-10/h2-6,8-9H,1H3,(H2,20,23)
• InChIKey: LVCVRYDEQLAALU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.182972
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7974985
• LogD (pH = 7.4): 2.7978046
• Log P: 2.7978086
• 摩尔折射率: 87.8269 cm^3
• 极化性: 34.692173 Å^3
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.24
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 3