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

• ChemBase编号: 413434
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: n12c(cc(nc1ccn2)c1ccccc1)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(c1cc(nc2n1ncc2)c1ccccc1)C
• InChI: InChI=1S/C19H19N7/c1-20-19-21-11-14(12-22-19)13-25(2)18-10-16(15-6-4-3-5-7-15)24-17-8-9-23-26(17)18/h3-12H,13H2,1-2H3,(H,20,21,22)
• InChIKey: ADFXLJIOUQOGMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[methyl({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}pyrimidin-2-amine
• IUPAC传统名: N-methyl-5-{[methyl({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}pyrimidin-2-amine
• 别名: N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-5-phenylpyrazolo[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): 2.8342104
• LogD (pH = 7.4): 2.8358886
• Log P: 2.83591
• 摩尔折射率: 113.6364 cm^3
• 极化性: 38.946697 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.96
• 极化表面积: 71.24 Å^2
• 可自由旋转的化学键: 5