6-(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 517803
• 分子式: C20H26N8
• 平均质量: 378.47404
• 单一同位素质量: 378.22804287
• SMILES: n1c(N2CCN(Cc3c(n4nccc4)cc(cc3C)C)CC2)cc(nc1N)N
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCN(CC1)c1cc(N)nc(n1)N
• InChI: InChI=1S/C20H26N8/c1-14-10-15(2)16(17(11-14)28-5-3-4-23-28)13-26-6-8-27(9-7-26)19-12-18(21)24-20(22)25-19/h3-5,10-12H,6-9,13H2,1-2H3,(H4,21,22,24,25)
• InChIKey: DBJPSCCVZCSWKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-(4-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine
• 别名: 6-{4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]piperazin-1-yl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.078802
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6407572
• LogD (pH = 7.4): 2.2754
• Log P: 3.0518825
• 摩尔折射率: 116.2315 cm^3
• 极化性: 42.151978 Å^3
• 极化表面积: 102.12 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: 2
• Log P: 2.58
• LOG S: -3.15
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 4