(2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 407963
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C17H24N6O/c18-16(9-15-11-20-13-21-15)17(24)23-6-2-5-22(7-8-23)12-14-3-1-4-19-10-14/h1,3-4,10-11,13,16H,2,5-9,12,18H2,(H,20,21)/t16-/m0/s1
• InChIKey: CVTLTFXGMLAAHE-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: (2S)-3-(1H-imidazol-4-yl)-1-oxo-1-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]-2-propanamine

理论计算性质

JChem

• Acid pKa: 13.092111
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.221328
• LogD (pH = 7.4): -1.736711
• Log P: -0.95674205
• 摩尔折射率: 92.4801 cm^3
• 极化性: 35.941216 Å^3
• 极化表面积: 91.14 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: 2
• Log P: -0.88
• LOG S: -0.85
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5