dimethyl[(6-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrazin-2-yl)methyl]amine

• ChemBase编号: 539031
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(c([nH]nc1)C1CCN(c2nc(CN(C)C)cnc2)CC1)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1cncc(n1)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C)C
• InChI: InChI=1S/C22H28N6/c1-16-5-4-6-18(11-16)20-13-24-26-22(20)17-7-9-28(10-8-17)21-14-23-12-19(25-21)15-27(2)3/h4-6,11-14,17H,7-10,15H2,1-3H3,(H,24,26)
• InChIKey: BAHDFVIAUPAMDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(6-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrazin-2-yl)methyl]amine
• IUPAC传统名: dimethyl[(6-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyrazin-2-yl)methyl]amine
• 别名: N,N-dimethyl-1-(6-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrazin-2-yl)methanamine

理论计算性质

JChem

• Acid pKa: 14.456785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3973968
• LogD (pH = 7.4): 2.7142298
• Log P: 2.8413384
• 摩尔折射率: 115.1117 cm^3
• 极化性: 44.271614 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 3.24
• LOG S: -3.7
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5