2-methyl-3-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrazine

• ChemBase编号: 354583
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(n(ccn1)CCC)CN1CCN(c2nccnc2C)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCN(CC1)c1nccnc1C
• InChI: InChI=1S/C16H24N6/c1-3-7-21-8-6-18-15(21)13-20-9-11-22(12-10-20)16-14(2)17-4-5-19-16/h4-6,8H,3,7,9-13H2,1-2H3
• InChIKey: VQBKKPCRMARMDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2-methyl-3-{4-[(1-propylimidazol-2-yl)methyl]piperazin-1-yl}pyrazine
• 别名: 2-methyl-3-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.26416206
• LogD (pH = 7.4): 0.9739644
• Log P: 1.0010681
• 摩尔折射率: 88.1916 cm^3
• 极化性: 33.29542 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -1.95
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5