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

• ChemBase编号: 578797
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)[C@H](Cc1nc[nH]c1)N)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C19H22N6O2/c1-27-14-4-2-12(3-5-14)18-23-16-6-7-25(10-17(16)24-18)19(26)15(20)8-13-9-21-11-22-13/h2-5,9,11,15H,6-8,10,20H2,1H3,(H,21,22)(H,23,24)/t15-/m0/s1
• InChIKey: ANSTXHRNLRAJGU-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-imidazol-4-yl)-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-(1H-imidazol-4-yl)-1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• 别名: (2S)-3-(1H-imidazol-4-yl)-1-[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-1-oxopropan-2-amine

理论计算性质

JChem

• Acid pKa: 11.782795
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0313354
• LogD (pH = 7.4): -0.6669503
• Log P: -0.0848599
• 摩尔折射率: 111.0164 cm^3
• 极化性: 39.382824 Å^3
• 极化表面积: 112.92 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: 5
• 质子供体: 3
• Log P: 0.62
• LOG S: -2.4
• 极化表面积: 112.92 Å^2
• 可自由旋转的化学键: 5