({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine

• ChemBase编号: 743575
• 分子式: C18H19FN6
• 平均质量: 338.3820632
• 单一同位素质量: 338.16552286
• SMILES: c12n(ncc1CN(Cc1nc3c([nH]1)cc(cc3)F)C)c(cc(n2)C)C
• Canonical SMILES: CN(Cc1cnn2c1nc(C)cc2C)Cc1[nH]c2c(n1)ccc(c2)F
• InChI: InChI=1S/C18H19FN6/c1-11-6-12(2)25-18(21-11)13(8-20-25)9-24(3)10-17-22-15-5-4-14(19)7-16(15)23-17/h4-8H,9-10H2,1-3H3,(H,22,23)
• InChIKey: BFBRYEAEMXTKIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine
• IUPAC传统名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]methylamine
• 别名: 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.080278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2324269
• LogD (pH = 7.4): 2.1131003
• Log P: 2.1519005
• 摩尔折射率: 105.124 cm^3
• 极化性: 36.517628 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.1
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 4