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

• ChemBase编号: 531473
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: n1c(N2CCN(Cc3c(cc(n4nccc4)cc3)C)CC2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCN(CC1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C20H22N8/c1-15-11-18(28-6-2-5-24-28)4-3-16(15)14-26-7-9-27(10-8-26)20-23-13-17(12-21)19(22)25-20/h2-6,11,13H,7-10,14H2,1H3,(H2,22,23,25)
• InChIKey: ZHYANWFALNSKIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-(4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-(4-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidine-5-carbonitrile
• 别名: 4-amino-2-{4-[2-methyl-4-(1H-pyrazol-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): 0.48343438
• LogD (pH = 7.4): 2.1779377
• Log P: 2.6290257
• 摩尔折射率: 111.898 cm^3
• 极化性: 41.085743 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: 1.63
• LOG S: -2.58
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 4