methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)[1-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 588778
• 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(c1ccncc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1ccncc1)N(Cc1cnc2n(c1)ncc2c1ccccc1)C
• InChI: InChI=1S/C21H21N5/c1-16(18-8-10-22-11-9-18)25(2)14-17-12-23-21-20(13-24-26(21)15-17)19-6-4-3-5-7-19/h3-13,15-16H,14H2,1-2H3
• InChIKey: XKHRRGBYMUKKGW-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-4-yl)ethyl]amine
• IUPAC传统名: methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)[1-(pyridin-4-yl)ethyl]amine
• 别名: N-methyl-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-pyridin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0984985
• LogD (pH = 7.4): 2.7659602
• Log P: 3.1649704
• 摩尔折射率: 114.327 cm^3
• 极化性: 40.987995 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