N,N-dimethyl-2-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-2-phenylacetamide

• ChemBase编号: 636013
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n12c(nc(cc1NC(C(=O)N(C)C)c1ccccc1)C(C)C)cc(n2)C
• Canonical SMILES: O=C(C(c1ccccc1)Nc1cc(nc2n1nc(c2)C)C(C)C)N(C)C
• InChI: InChI=1S/C20H25N5O/c1-13(2)16-12-18(25-17(21-16)11-14(3)23-25)22-19(20(26)24(4)5)15-9-7-6-8-10-15/h6-13,19,22H,1-5H3
• InChIKey: JHTVMGMTNCEHKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-2-phenylacetamide
• IUPAC传统名: 2-({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethyl-2-phenylacetamide
• 别名: 2-[(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethyl-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 17.882143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7757592
• LogD (pH = 7.4): 2.7761219
• Log P: 2.7761264
• 摩尔折射率: 113.6632 cm^3
• 极化性: 38.892216 Å^3
• 极化表面积: 62.53 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.22
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5