N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 743057
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n12c(nc(cc1NCc1cc(n[nH]1)C(C)(C)C)c1ccncc1)ccn2
• Canonical SMILES: CC(c1n[nH]c(c1)CNc1cc(nc2n1ncc2)c1ccncc1)(C)C
• InChI: InChI=1S/C19H21N7/c1-19(2,3)16-10-14(24-25-16)12-21-18-11-15(13-4-7-20-8-5-13)23-17-6-9-22-26(17)18/h4-11,21H,12H2,1-3H3,(H,24,25)
• InChIKey: IJIYZFAZUGVXIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.420129
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.900166
• LogD (pH = 7.4): 2.9098845
• Log P: 2.9100099
• 摩尔折射率: 112.2994 cm^3
• 极化性: 39.10794 Å^3
• 极化表面积: 83.79 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: 2
• Log P: 2.42
• LOG S: -3.8
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 5