5-methyl-2-(4-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidin-4-amine

• ChemBase编号: 861467
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1c(N2CCN(Cc3cn(nc3)c3c(C)cccc3)CC2)ncc(c1N)C
• Canonical SMILES: Cc1ccccc1n1ncc(c1)CN1CCN(CC1)c1ncc(c(n1)N)C
• InChI: InChI=1S/C20H25N7/c1-15-5-3-4-6-18(15)27-14-17(12-23-27)13-25-7-9-26(10-8-25)20-22-11-16(2)19(21)24-20/h3-6,11-12,14H,7-10,13H2,1-2H3,(H2,21,22,24)
• InChIKey: NKWXNJTZXHGDMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(4-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 5-methyl-2-(4-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidin-4-amine
• 别名: 5-methyl-2-(4-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3489343
• LogD (pH = 7.4): 3.1634235
• Log P: 3.286351
• 摩尔折射率: 111.2176 cm^3
• 极化性: 41.01996 Å^3
• 极化表面积: 76.1 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: 2.59
• LOG S: -3.06
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 4