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

• ChemBase编号: 445575
• 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)c1c(C)cccc1
• Canonical SMILES: CN(Cc1cncc(n1)N1CCC(CC1)c1[nH]ncc1c1ccccc1C)C
• InChI: InChI=1S/C22H28N6/c1-16-6-4-5-7-19(16)20-13-24-26-22(20)17-8-10-28(11-9-17)21-14-23-12-18(25-21)15-27(2)3/h4-7,12-14,17H,8-11,15H2,1-3H3,(H,24,26)
• InChIKey: GXBQIKYEJIABEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3973973
• LogD (pH = 7.4): 2.7142298
• Log P: 2.8413384
• 摩尔折射率: 115.1117 cm^3
• 极化性: 44.271427 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