5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidin-2-amine

• ChemBase编号: 563786
• 分子式: C15H19N7
• 平均质量: 297.35826
• 单一同位素质量: 297.17019364
• SMILES: c1(c2nc(ncc2C)NCCCn2nccc2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(NCCCn2cccn2)ncc1C
• InChI: InChI=1S/C15H19N7/c1-12-9-17-15(16-5-3-7-22-8-4-6-18-22)20-14(12)13-10-19-21(2)11-13/h4,6,8-11H,3,5,7H2,1-2H3,(H,16,17,20)
• InChIKey: STCBRZPMBFWUSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.398283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.463457
• LogD (pH = 7.4): 1.4651755
• Log P: 1.4651974
• 摩尔折射率: 109.4287 cm^3
• 极化性: 32.81336 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.75
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6