N-({4-[(dimethylamino)methyl]phenyl}methyl)-2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 657810
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: n12c(nc(cc1NCc1ccc(CN(C)C)cc1)C(C)C)cc(n2)C
• Canonical SMILES: CN(Cc1ccc(cc1)CNc1cc(nc2n1nc(c2)C)C(C)C)C
• InChI: InChI=1S/C20H27N5/c1-14(2)18-11-19(25-20(22-18)10-15(3)23-25)21-12-16-6-8-17(9-7-16)13-24(4)5/h6-11,14,21H,12-13H2,1-5H3
• InChIKey: OCFBADXPIJMMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(dimethylamino)methyl]phenyl}methyl)-2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-({4-[(dimethylamino)methyl]phenyl}methyl)-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{4-[(dimethylamino)methyl]benzyl}-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22634977
• LogD (pH = 7.4): 1.8543082
• Log P: 3.3871741
• 摩尔折射率: 114.7604 cm^3
• 极化性: 39.224243 Å^3
• 极化表面积: 45.46 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: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -3.86
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 6