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

• ChemBase编号: 842818
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c12c(cnn1cc(cn2)CN(C(c1ncccc1)COC)C)c1ccccc1
• Canonical SMILES: COCC(c1ccccn1)N(Cc1cnc2n(c1)ncc2c1ccccc1)C
• InChI: InChI=1S/C22H23N5O/c1-26(21(16-28-2)20-10-6-7-11-23-20)14-17-12-24-22-19(13-25-27(22)15-17)18-8-4-3-5-9-18/h3-13,15,21H,14,16H2,1-2H3
• InChIKey: CCFMWHNHTZZVHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl)({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl)({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: (2-methoxy-1-pyridin-2-ylethyl)methyl[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2331023
• LogD (pH = 7.4): 2.9694242
• Log P: 2.994848
• 摩尔折射率: 120.1748 cm^3
• 极化性: 43.489655 Å^3
• 极化表面积: 55.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -0.26
• 极化表面积: 55.55 Å^2
• 可自由旋转的化学键: 7