2-amino-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 376537
• 分子式: C17H15FN4O2S
• 平均质量: 358.3900032
• 单一同位素质量: 358.08997496
• SMILES: c1(c(nc(s1)N)C)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: Nc1nc(c(s1)C(=O)NCc1cccnc1Oc1ccccc1F)C
• InChI: InChI=1S/C17H15FN4O2S/c1-10-14(25-17(19)22-10)15(23)21-9-11-5-4-8-20-16(11)24-13-7-3-2-6-12(13)18/h2-8H,9H2,1H3,(H2,19,22)(H,21,23)
• InChIKey: NMPQQNPMQNYENS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4-methyl-1,3-thiazole-5-carboxamide
• 别名: 2-amino-N-{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.264931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.567236
• LogD (pH = 7.4): 2.5697043
• Log P: 2.569736
• 摩尔折射率: 93.0172 cm^3
• 极化性: 34.46283 Å^3
• 极化表面积: 90.13 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: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -4.77
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 5