5-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)pyrazin-2-ol

• ChemBase编号: 507520
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(C2CN(C(=O)c3ncc(nc3)O)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cnc(cn1)O)C
• InChI: InChI=1S/C17H24N6O2/c1-21(2)8-9-22-7-5-18-16(22)13-4-3-6-23(12-13)17(25)14-10-20-15(24)11-19-14/h5,7,10-11,13H,3-4,6,8-9,12H2,1-2H3,(H,20,24)
• InChIKey: BRPSBQIOTOLNIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)pyrazin-2-ol
• IUPAC传统名: 5-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)pyrazin-2-ol
• 别名: 5-[(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-2-pyrazinol

理论计算性质

JChem

• Acid pKa: 9.76201
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2965245
• LogD (pH = 7.4): -1.3398501
• Log P: -0.14662199
• 摩尔折射率: 94.4919 cm^3
• 极化性: 35.719505 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: -1.13
• LOG S: -2.06
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5