2-({4-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 377513
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: n1c([nH]c2c1cccc2)CN1CCN(c2cc(n3nccc3)ncn2)CC1
• Canonical SMILES: c1nc(cc(n1)n1cccn1)N1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H20N8/c1-2-5-16-15(4-1)23-17(24-16)13-25-8-10-26(11-9-25)18-12-19(21-14-20-18)27-7-3-6-22-27/h1-7,12,14H,8-11,13H2,(H,23,24)
• InChIKey: VZLHVRGECATKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-({4-[6-(pyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)-1H-1,3-benzodiazole
• 别名: 2-({4-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.480394
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5690731
• LogD (pH = 7.4): 2.3376281
• Log P: 2.3635302
• 摩尔折射率: 105.0398 cm^3
• 极化性: 39.99714 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.53
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 4