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

• ChemBase编号: 584217
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c12c(cnn1cc(cn2)CN(C(c1cnccc1)CC)C)c1ccccc1
• Canonical SMILES: CCC(c1cccnc1)N(Cc1cnc2n(c1)ncc2c1ccccc1)C
• InChI: InChI=1S/C22H23N5/c1-3-21(19-10-7-11-23-13-19)26(2)15-17-12-24-22-20(14-25-27(22)16-17)18-8-5-4-6-9-18/h4-14,16,21H,3,15H2,1-2H3
• InChIKey: DPBKDZBRYUYCCM-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-(pyridin-3-yl)propyl]amine
• IUPAC传统名: methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)[1-(pyridin-3-yl)propyl]amine
• 别名: N-methyl-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-pyridin-3-ylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4439834
• LogD (pH = 7.4): 3.1667802
• Log P: 3.6874928
• 摩尔折射率: 118.851 cm^3
• 极化性: 42.835014 Å^3
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -1.48
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 6