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

• ChemBase编号: 641109
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c12c(cnn1cc(cn2)CN(C(c1ncccc1)C)C)c1ccccc1
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C21H21N5/c1-16(20-10-6-7-11-22-20)25(2)14-17-12-23-21-19(13-24-26(21)15-17)18-8-4-3-5-9-18/h3-13,15-16H,14H2,1-2H3
• InChIKey: WJXJIVDGRPHKAM-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-2-yl)ethyl]amine
• IUPAC传统名: methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)[1-(pyridin-2-yl)ethyl]amine
• 别名: N-methyl-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.237634
• LogD (pH = 7.4): 3.3301885
• Log P: 3.3986316
• 摩尔折射率: 113.8799 cm^3
• 极化性: 40.98923 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: 1.79
• LOG S: -0.93
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 5