6-(4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 761706
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: n1c(N2CCN(Cc3cn(nc3)c3cc(ccc3)C)CC2)cc(nc1N)N
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1CCN(CC1)c1cc(N)nc(n1)N
• InChI: InChI=1S/C19H24N8/c1-14-3-2-4-16(9-14)27-13-15(11-22-27)12-25-5-7-26(8-6-25)18-10-17(20)23-19(21)24-18/h2-4,9-11,13H,5-8,12H2,1H3,(H4,20,21,23,24)
• InChIKey: POAMPGKHMGJBGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-(4-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine
• 别名: 6-(4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.16587691
• LogD (pH = 7.4): 2.2973335
• Log P: 2.538461
• 摩尔折射率: 111.1903 cm^3
• 极化性: 40.38643 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
• Acid pKa: 17.078802

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.22
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 4