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

• ChemBase编号: 773789
• 分子式: C14H17N7
• 平均质量: 283.33168
• 单一同位素质量: 283.15454358
• SMILES: n12c(cc(nc1ccn2)C)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(c1cc(C)nc2n1ncc2)C
• InChI: InChI=1S/C14H17N7/c1-10-6-13(21-12(19-10)4-5-18-21)20(3)9-11-7-16-14(15-2)17-8-11/h4-8H,9H2,1-3H3,(H,15,16,17)
• InChIKey: FAKTWSAMSDWXCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.555824
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.93249476
• LogD (pH = 7.4): 0.934183
• Log P: 0.9342046
• 摩尔折射率: 93.4637 cm^3
• 极化性: 29.761576 Å^3
• 极化表面积: 71.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.36
• 极化表面积: 71.24 Å^2
• 可自由旋转的化学键: 4