N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 864449
• 分子式: C20H17FN6O2
• 平均质量: 392.3863832
• 单一同位素质量: 392.13970203
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCCc1nc(cc(n1)O)N
• Canonical SMILES: Fc1ccc(cc1)c1nc2n(c1)cc(cc2)C(=O)NCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C20H17FN6O2/c21-14-4-1-12(2-5-14)15-11-27-10-13(3-6-18(27)24-15)20(29)23-8-7-17-25-16(22)9-19(28)26-17/h1-6,9-11H,7-8H2,(H,23,29)(H3,22,25,26,28)
• InChIKey: MAKRXKBVBPQVOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.069196
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.6003873
• LogD (pH = 7.4): 2.7917776
• Log P: 2.7949
• 摩尔折射率: 107.6874 cm^3
• 极化性: 39.973946 Å^3
• 极化表面积: 118.43 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: 5
• 质子供体: 3
• Log P: 1.16
• LOG S: -3.05
• 极化表面积: 118.43 Å^2
• 可自由旋转的化学键: 5