(2S)-2-amino-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one

• ChemBase编号: 700049
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: N[C@H](C(=O)N1CCN(CC1)c1cc(C)nc(c1)C)Cc1nc[nH]c1
• InChI: InChI=1S/C17H24N6O/c1-12-7-15(8-13(2)21-12)22-3-5-23(6-4-22)17(24)16(18)9-14-10-19-11-20-14/h7-8,10-11,16H,3-6,9,18H2,1-2H3,(H,19,20)/t16-/m0/s1
• InChIKey: PWVJWIOKWPGRNH-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one
• IUPAC传统名: (2S)-2-amino-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one
• 别名: (2S)-1-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-3-(1H-imidazol-4-yl)-1-oxo-2-propanamine

理论计算性质

JChem

• Acid pKa: 13.092179
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.184054
• LogD (pH = 7.4): -2.7771034
• Log P: -0.5873143
• 摩尔折射率: 92.6836 cm^3
• 极化性: 35.405514 Å^3
• 极化表面积: 91.14 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: 4
• 质子供体: 2
• Log P: -0.02
• LOG S: -2.89
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 4