(2S,3R)-2-amino-1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-hydroxybutan-1-one

• ChemBase编号: 453448
• 分子式: C16H18F2N4O2
• 平均质量: 336.3365264
• 单一同位素质量: 336.13978228
• SMILES: c1(nc2c([nH]1)CCN(C(=O)[C@H]([C@H](O)C)N)C2)c1c(cc(cc1)F)F
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F)N)O
• InChI: InChI=1S/C16H18F2N4O2/c1-8(23)14(19)16(24)22-5-4-12-13(7-22)21-15(20-12)10-3-2-9(17)6-11(10)18/h2-3,6,8,14,23H,4-5,7,19H2,1H3,(H,20,21)/t8-,14+/m1/s1
• InChIKey: VFRMKBZDDWGBAG-CLAHSXSESA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-hydroxybutan-1-one
• IUPAC传统名: (2S,3R)-2-amino-1-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-hydroxybutan-1-one
• 别名: (2R,3S)-3-amino-4-[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 11.272168
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.280616
• LogD (pH = 7.4): -0.47058144
• Log P: 0.16020054
• 摩尔折射率: 93.9525 cm^3
• 极化性: 32.340176 Å^3
• 极化表面积: 95.24 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: 4
• 质子供体: 3
• Log P: 0.84
• LOG S: -2.37
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 3