6-(4-methylpiperazin-1-yl)-N4-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 602074
• 分子式: C20H26N8
• 平均质量: 378.47404
• 单一同位素质量: 378.22804287
• SMILES: n1c(N2CCN(CC2)C)cc(nc1N)NC(c1c(n2nccc2)cccc1)C
• Canonical SMILES: CN1CCN(CC1)c1cc(nc(n1)N)NC(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C20H26N8/c1-15(16-6-3-4-7-17(16)28-9-5-8-22-28)23-18-14-19(25-20(21)24-18)27-12-10-26(2)11-13-27/h3-9,14-15H,10-13H2,1-2H3,(H3,21,23,24,25)
• InChIKey: BJDANMJZBYFRNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methylpiperazin-1-yl)-N4-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-(4-methylpiperazin-1-yl)-N4-{1-[2-(pyrazol-1-yl)phenyl]ethyl}pyrimidine-2,4-diamine
• 别名: 6-(4-methylpiperazin-1-yl)-N~4~-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.032269
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.23748909
• LogD (pH = 7.4): 2.3696609
• Log P: 2.7433188
• 摩尔折射率: 116.0613 cm^3
• 极化性: 42.306713 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -2.88
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 5