[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 454584
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c12c(cnn1cc(cn2)CN(Cc1c(onc1C)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-14-19(15(2)26-23-14)13-24(3)11-16-9-21-20-18(10-22-25(20)12-16)17-7-5-4-6-8-17/h4-10,12H,11,13H2,1-3H3
• InChIKey: UCXSGHMKLZPXII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl)({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl)({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: 1-(3,5-dimethylisoxazol-4-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): 1.2463322
• LogD (pH = 7.4): 2.5418355
• Log P: 2.6615448
• 摩尔折射率: 113.2483 cm^3
• 极化性: 39.494793 Å^3
• 极化表面积: 59.46 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: 1.72
• LOG S: -2.19
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 5