6-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-N,N-dimethylpyrazin-2-amine

• ChemBase编号: 356783
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: c1(C2CN(c3nc(N(C)C)cnc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1cncc(n1)N(C)C)C
• InChI: InChI=1S/C18H29N7/c1-22(2)10-11-24-9-7-20-18(24)15-6-5-8-25(14-15)17-13-19-12-16(21-17)23(3)4/h7,9,12-13,15H,5-6,8,10-11,14H2,1-4H3
• InChIKey: PMSKCKOFUQQPCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-N,N-dimethylpyrazin-2-amine
• IUPAC传统名: 6-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-N,N-dimethylpyrazin-2-amine
• 别名: 6-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-N,N-dimethylpyrazin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1366262
• LogD (pH = 7.4): 0.026127895
• Log P: 1.6154287
• 摩尔折射率: 103.1819 cm^3
• 极化性: 38.118637 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.36
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6