2-(4-{2-[2-(pyridin-4-yl)-1H-imidazol-1-yl]ethyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 842351
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: c1(n(ccn1)CCN1CCN(c2ncccn2)CC1)c1ccncc1
• Canonical SMILES: c1cnc(nc1)N1CCN(CC1)CCn1ccnc1c1ccncc1
• InChI: InChI=1S/C18H21N7/c1-4-21-18(22-5-1)25-14-11-23(12-15-25)10-13-24-9-8-20-17(24)16-2-6-19-7-3-16/h1-9H,10-15H2
• InChIKey: BZDBRKNWBGBZJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[2-(pyridin-4-yl)-1H-imidazol-1-yl]ethyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{2-[2-(pyridin-4-yl)imidazol-1-yl]ethyl}piperazin-1-yl)pyrimidine
• 别名: 2-{4-[2-(2-pyridin-4-yl-1H-imidazol-1-yl)ethyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0744003
• LogD (pH = 7.4): 0.9590167
• Log P: 1.3977096
• 摩尔折射率: 108.0322 cm^3
• 极化性: 37.221916 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.74
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5