4-amino-2-(4-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidine-5-carbonitrile

• ChemBase编号: 491602
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: n1c(N2CCN(Cc3ccc(n4cncc4)cc3)CC2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCN(CC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H20N8/c20-11-16-12-23-19(24-18(16)21)26-9-7-25(8-10-26)13-15-1-3-17(4-2-15)27-6-5-22-14-27/h1-6,12,14H,7-10,13H2,(H2,21,23,24)
• InChIKey: AOFHJDPBWYPUQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-(4-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-(4-{[4-(imidazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidine-5-carbonitrile
• 别名: 4-amino-2-{4-[4-(1H-imidazol-1-yl)benzyl]piperazin-1-yl}pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.592726
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.61989874
• LogD (pH = 7.4): 1.423391
• Log P: 1.7929503
• 摩尔折射率: 116.4435 cm^3
• 极化性: 39.32987 Å^3
• 极化表面积: 99.89 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: 0.86
• LOG S: -1.82
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 4