2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N-propylacetamide

• ChemBase编号: 603672
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n12c(nc(cc1NCC(=O)NCCC)c1ccccc1)cc(n2)C
• Canonical SMILES: CCCNC(=O)CNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-3-9-19-18(24)12-20-16-11-15(14-7-5-4-6-8-14)21-17-10-13(2)22-23(16)17/h4-8,10-11,20H,3,9,12H2,1-2H3,(H,19,24)
• InChIKey: PDXKSHGMMGZDMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N-propylacetamide
• IUPAC传统名: 2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N-propylacetamide
• 别名: N~2~-(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N~1~-propylglycinamide

理论计算性质

JChem

• Acid pKa: 15.40889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1532128
• LogD (pH = 7.4): 2.1535306
• Log P: 2.1535347
• 摩尔折射率: 104.6525 cm^3
• 极化性: 36.655445 Å^3
• 极化表面积: 71.32 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: 2
• Log P: 2.44
• LOG S: -3.64
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 6