5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 503379
• 分子式: C14H17N7
• 平均质量: 283.33168
• 单一同位素质量: 283.15454358
• SMILES: c1(c2nc(ncc2C)NCCn2nccc2)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)NCCn1cccn1
• InChI: InChI=1S/C14H17N7/c1-11-10-16-14(15-7-9-21-8-3-5-18-21)19-13(11)12-4-6-17-20(12)2/h3-6,8,10H,7,9H2,1-2H3,(H,15,16,19)
• InChIKey: MTYYIWOEGQKNEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-(2-methylpyrazol-3-yl)-N-[2-(pyrazol-1-yl)ethyl]pyrimidin-2-amine
• 别名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.513741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3214462
• LogD (pH = 7.4): 1.3251908
• Log P: 1.3252388
• 摩尔折射率: 104.4408 cm^3
• 极化性: 30.964003 Å^3
• 极化表面积: 73.45 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: 1
• Log P: 1.51
• LOG S: -2.56
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5