dimethyl(3-{2-[1-(pyrazin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase编号: 700215
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(C2CN(c3nccnc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1cnccn1)C
• InChI: InChI=1S/C17H26N6/c1-21(2)9-4-11-22-12-8-20-17(22)15-5-3-10-23(14-15)16-13-18-6-7-19-16/h6-8,12-13,15H,3-5,9-11,14H2,1-2H3
• InChIKey: JULBVUOVCBOVMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(pyrazin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(pyrazin-2-yl)piperidin-3-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-[2-(1-pyrazin-2-ylpiperidin-3-yl)-1H-imidazol-1-yl]propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3712413
• LogD (pH = 7.4): -1.3799635
• Log P: 0.97288704
• 摩尔折射率: 93.3052 cm^3
• 极化性: 35.136562 Å^3
• 极化表面积: 50.08 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: 0.81
• LOG S: -1.18
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6