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

• ChemBase编号: 468127
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c12c(cnn1cc(cn2)CN(CCC1OCCCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1cnc2n(c1)ncc2c1ccccc1)CCC1CCCCO1
• InChI: InChI=1S/C21H26N4O/c1-24(11-10-19-9-5-6-12-26-19)15-17-13-22-21-20(14-23-25(21)16-17)18-7-3-2-4-8-18/h2-4,7-8,13-14,16,19H,5-6,9-12,15H2,1H3
• InChIKey: MNAAJQVSFGJQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(oxan-2-yl)ethyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: methyl[2-(oxan-2-yl)ethyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-methyl-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(tetrahydro-2H-pyran-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44341928
• LogD (pH = 7.4): 2.2149637
• Log P: 3.1647122
• 摩尔折射率: 115.1736 cm^3
• 极化性: 41.436848 Å^3
• 极化表面积: 42.66 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: 1.99
• LOG S: -2.45
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 6