4-amino-2-{4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile

• ChemBase编号: 382325
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1c(N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H26N6/c1-20(2,3)17-6-4-15(5-7-17)14-25-8-10-26(11-9-25)19-23-13-16(12-21)18(22)24-19/h4-7,13H,8-11,14H2,1-3H3,(H2,22,23,24)
• InChIKey: ZEMWKWOANYYFFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.592726
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6837662
• LogD (pH = 7.4): 3.2759383
• Log P: 3.574842
• 摩尔折射率: 107.161 cm^3
• 极化性: 39.535233 Å^3
• 极化表面积: 82.07 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.53
• 极化表面积: 82.07 Å^2
• 可自由旋转的化学键: 4