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

• ChemBase编号: 365997
• 分子式: C19H19N5S
• 平均质量: 349.45266
• 单一同位素质量: 349.13611663
• SMILES: c12c(cnn1cc(cn2)CN(C(c1nccs1)C)C)c1ccccc1
• Canonical SMILES: CN(C(c1nccs1)C)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C19H19N5S/c1-14(19-20-8-9-25-19)23(2)12-15-10-21-18-17(11-22-24(18)13-15)16-6-4-3-5-7-16/h3-11,13-14H,12H2,1-2H3
• InChIKey: FVSHPUKLUFHRQK-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-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-methyl-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.44639
• LogD (pH = 7.4): 3.2370875
• Log P: 3.2667913
• 摩尔折射率: 111.0944 cm^3
• 极化性: 39.60775 Å^3
• 极化表面积: 46.32 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.97
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 5