4-amino-2-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile

• ChemBase编号: 611599
• 分子式: C17H24N8
• 平均质量: 340.42606
• 单一同位素质量: 340.21239281
• SMILES: n1c(N2CCN(Cc3n[nH]c(c3)C(C)(C)C)CC2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H24N8/c1-17(2,3)14-8-13(22-23-14)11-24-4-6-25(7-5-24)16-20-10-12(9-18)15(19)21-16/h8,10H,4-7,11H2,1-3H3,(H,22,23)(H2,19,20,21)
• InChIKey: IBRZNXUKCSPRLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• 别名: 4-amino-2-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.915035
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4198331
• LogD (pH = 7.4): 1.8702993
• Log P: 1.8804991
• 摩尔折射率: 100.2037 cm^3
• 极化性: 36.3508 Å^3
• 极化表面积: 110.75 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: 2
• Log P: 0.82
• LOG S: -1.64
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 4