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

• ChemBase编号: 558169
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)[C@H]([C@H](O)C)N)C2
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl)N)O
• InChI: InChI=1S/C16H19ClN4O2/c1-9(22)14(18)16(23)21-7-6-12-13(8-21)20-15(19-12)10-2-4-11(17)5-3-10/h2-5,9,14,22H,6-8,18H2,1H3,(H,19,20)/t9-,14+/m1/s1
• InChIKey: VFJQBRIJNRPLMF-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-1-[2-(4-chlorophenyl)-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-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-hydroxybutan-1-one
• 别名: (2R,3S)-3-amino-4-[2-(4-chlorophenyl)-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: 11.736472
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.078944
• LogD (pH = 7.4): -0.15418038
• Log P: 0.47884133
• 摩尔折射率: 98.3245 cm^3
• 极化性: 34.79862 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: 1.35
• LOG S: -2.79
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 3