4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 794696
• 分子式: C14H21N7
• 平均质量: 287.36344
• 单一同位素质量: 287.18584371
• SMILES: c1(c2cc(nc(n2)N)N2CCN(CC2)C)c([nH]nc1C)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1c(C)n[nH]c1C
• InChI: InChI=1S/C14H21N7/c1-9-13(10(2)19-18-9)11-8-12(17-14(15)16-11)21-6-4-20(3)5-7-21/h8H,4-7H2,1-3H3,(H,18,19)(H2,15,16,17)
• InChIKey: KYTFQJLOVFWDJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.255761
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.120696
• LogD (pH = 7.4): 0.73992926
• Log P: 1.1174077
• 摩尔折射率: 86.3537 cm^3
• 极化性: 32.105667 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -1.39
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2