methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 585336
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c12c(cnn1cc(cn2)CN(C(Cc1nccnc1)C)C)c1ccccc1
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C21H22N6/c1-16(10-19-12-22-8-9-23-19)26(2)14-17-11-24-21-20(13-25-27(21)15-17)18-6-4-3-5-7-18/h3-9,11-13,15-16H,10,14H2,1-2H3
• InChIKey: GQWXOEYNYCCSIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-methyl-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• 极化性: 41.830696 Å^3
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33021194
• LogD (pH = 7.4): 1.4433104
• Log P: 2.2657826
• 摩尔折射率: 116.3473 cm^3

Provided by Chembridge

• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.68