methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 659135
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c12c(cnn1cc(cn2)CN(C(c1ncncc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1ccncn1)N(Cc1cnc2n(c1)ncc2c1ccccc1)C
• InChI: InChI=1S/C20H20N6/c1-15(19-8-9-21-14-23-19)25(2)12-16-10-22-20-18(11-24-26(20)13-16)17-6-4-3-5-7-17/h3-11,13-15H,12H2,1-2H3
• InChIKey: CHJOKLYGGCVYGE-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-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-methyl-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8756348
• LogD (pH = 7.4): 2.6633427
• Log P: 2.6927936
• 摩尔折射率: 112.7011 cm^3
• 极化性: 40.064632 Å^3
• 极化表面积: 59.21 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: 5
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.33
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 5