(2S)-2-amino-1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(1H-imidazol-4-yl)propan-1-one

• ChemBase编号: 496251
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)[C@H](Cc2nc[nH]c2)N)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)[C@H](Cc1c[nH]cn1)N)C
• InChI: InChI=1S/C18H29N7O/c1-23(2)9-10-24-8-5-21-17(24)14-3-6-25(7-4-14)18(26)16(19)11-15-12-20-13-22-15/h5,8,12-14,16H,3-4,6-7,9-11,19H2,1-2H3,(H,20,22)/t16-/m0/s1
• InChIKey: UIJDYSUHGXBHAC-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(1H-imidazol-4-yl)propan-1-one
• IUPAC传统名: (2S)-2-amino-1-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-3-(1H-imidazol-4-yl)propan-1-one
• 别名: (2S)-1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)-3-(1H-imidazol-4-yl)-1-oxo-2-propanamine

理论计算性质

JChem

• Acid pKa: 13.092139
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.0355196
• LogD (pH = 7.4): -2.9629562
• Log P: -0.85400456
• 摩尔折射率: 101.2164 cm^3
• 极化性: 39.105385 Å^3
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.4
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 7