N-({5-fluoro-7-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 527190
• 分子式: C21H22FN5O2S
• 平均质量: 427.4950832
• 单一同位素质量: 427.14782419
• SMILES: c12c(c3nc(ncc3)SC)cc(cc1CC(O2)CNC(=O)CCn1nc(cc1)C)F
• Canonical SMILES: CSc1nccc(n1)c1cc(F)cc2c1OC(C2)CNC(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C21H22FN5O2S/c1-13-4-7-27(26-13)8-5-19(28)24-12-16-10-14-9-15(22)11-17(20(14)29-16)18-3-6-23-21(25-18)30-2/h3-4,6-7,9,11,16H,5,8,10,12H2,1-2H3,(H,24,28)
• InChIKey: LATOIMPAWAQITJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-fluoro-7-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-({5-fluoro-7-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-({5-fluoro-7-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.9660118
• LogD (pH = 7.4): 2.9671664
• Log P: 2.9671812
• 摩尔折射率: 124.9376 cm^3
• 极化性: 44.44494 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.370628
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 3.19
• LOG S: -5.96
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6