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

• ChemBase编号: 690098
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c12c(cnn1cc(cn2)CN(Cc1ncc(cc1)CC)C)c1ccccc1
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1cnc2n(c1)ncc2c1ccccc1)C
• InChI: InChI=1S/C22H23N5/c1-3-17-9-10-20(23-11-17)16-26(2)14-18-12-24-22-21(13-25-27(22)15-18)19-7-5-4-6-8-19/h4-13,15H,3,14,16H2,1-2H3
• InChIKey: KWYKELYZJHIYFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.82466
• LogD (pH = 7.4): 3.7449987
• Log P: 3.7878573
• 摩尔折射率: 119.0282 cm^3
• 极化性: 42.75537 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: 2.43
• LOG S: -1.57
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 6