5-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)methyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 747464
• 分子式: C15H19N7
• 平均质量: 297.35826
• 单一同位素质量: 297.17019364
• SMILES: n12c(cc(nc1ccn2)CC)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CCc1cc(N(Cc2cnc(nc2)NC)C)n2c(n1)ccn2
• InChI: InChI=1S/C15H19N7/c1-4-12-7-14(22-13(20-12)5-6-19-22)21(3)10-11-8-17-15(16-2)18-9-11/h5-9H,4,10H2,1-3H3,(H,16,17,18)
• InChIKey: NEYMGRSHZDOUBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)methyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)methyl]-N-methylpyrimidin-2-amine
• 别名: 5-ethyl-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 极化表面积: 71.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.555824
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6330324
• LogD (pH = 7.4): 1.6347189
• Log P: 1.6347404
• 摩尔折射率: 98.0906 cm^3
• 极化性: 31.598795 Å^3

Provided by Chembridge

• 极化表面积: 71.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.92