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

• ChemBase编号: 439667
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)[C@@H](N)CO)C2
• Canonical SMILES: OC[C@@H](C(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)F)N
• InChI: InChI=1S/C15H17FN4O2/c16-10-3-1-2-9(6-10)14-18-12-4-5-20(7-13(12)19-14)15(22)11(17)8-21/h1-3,6,11,21H,4-5,7-8,17H2,(H,18,19)/t11-/m0/s1
• InChIKey: FNTRAKDISKCBAV-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.658579
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8733284
• LogD (pH = 7.4): -0.97715104
• Log P: -0.39907643
• 摩尔折射率: 89.3173 cm^3
• 极化性: 30.768175 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: 0.86
• LOG S: -2.15
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 3