N-tert-butyl-2-({3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}formamido)acetamide

• ChemBase编号: 501537
• 分子式: C14H18ClN5O2
• 平均质量: 323.77802
• 单一同位素质量: 323.11490252
• SMILES: c12n(nc(c1Cl)C(=O)NCC(=O)NC(C)(C)C)cc(cn2)C
• Canonical SMILES: O=C(NC(C)(C)C)CNC(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C14H18ClN5O2/c1-8-5-16-12-10(15)11(19-20(12)7-8)13(22)17-6-9(21)18-14(2,3)4/h5,7H,6H2,1-4H3,(H,17,22)(H,18,21)
• InChIKey: SLKHHJSDFGDGLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-({3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}formamido)acetamide
• IUPAC传统名: N-tert-butyl-2-({3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}formamido)acetamide
• 别名: N-[2-(tert-butylamino)-2-oxoethyl]-3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.136392
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1792809
• LogD (pH = 7.4): 1.1792111
• Log P: 1.1792818
• 摩尔折射率: 93.8318 cm^3
• 极化性: 31.289797 Å^3
• 极化表面积: 88.39 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: 2
• Log P: -0.35
• LOG S: -2.57
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 4