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

• ChemBase编号: 864828
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)[C@@H](N)CO)C2
• Canonical SMILES: OC[C@@H](C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC)N
• InChI: InChI=1S/C16H20N4O3/c1-23-11-4-2-10(3-5-11)15-18-13-6-7-20(8-14(13)19-15)16(22)12(17)9-21/h2-5,12,21H,6-9,17H2,1H3,(H,18,19)/t12-/m0/s1
• InChIKey: IGKOLGYIRUOVSL-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-hydroxy-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: (2S)-2-amino-3-hydroxy-1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• 别名: (2S)-2-amino-3-[2-(4-methoxyphenyl)-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: 11.804303
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2240274
• LogD (pH = 7.4): -1.278648
• Log P: -0.69944966
• 摩尔折射率: 95.5641 cm^3
• 极化性: 33.600037 Å^3
• 极化表面积: 104.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.17
• 极化表面积: 104.47 Å^2
• 可自由旋转的化学键: 4