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

• ChemBase编号: 646198
• 分子式: C23H22N6
• 平均质量: 382.46098
• 单一同位素质量: 382.19059473
• SMILES: c12c(cnn1cc(cn2)CN(Cc1nc2c(n1C)cccc2)C)c1ccccc1
• Canonical SMILES: CN(Cc1nc2c(n1C)cccc2)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C23H22N6/c1-27(16-22-26-20-10-6-7-11-21(20)28(22)2)14-17-12-24-23-19(13-25-29(23)15-17)18-8-4-3-5-9-18/h3-13,15H,14,16H2,1-2H3
• InChIKey: KYTUUIGSVUAAPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: methyl[(1-methyl-1,3-benzodiazol-2-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-methyl-1-(1-methyl-1H-benzimidazol-2-yl)-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.644923
• LogD (pH = 7.4): 3.512076
• Log P: 3.5491686
• 摩尔折射率: 125.1993 cm^3
• 极化性: 46.161865 Å^3
• 极化表面积: 51.25 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: 3.15
• LOG S: -4.78
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5