N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 460597
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCC(c1c(C)cccc1)N(C)C)C
• Canonical SMILES: CN(C(c1ccccc1C)CNC(=O)c1cc(C)n2c(n1)cc(n2)C)C
• InChI: InChI=1S/C20H25N5O/c1-13-8-6-7-9-16(13)18(24(4)5)12-21-20(26)17-11-15(3)25-19(22-17)10-14(2)23-25/h6-11,18H,12H2,1-5H3,(H,21,26)
• InChIKey: QJLGGEJBDWLFKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.153312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.027689079
• LogD (pH = 7.4): 1.798654
• Log P: 2.760377
• 摩尔折射率: 114.461 cm^3
• 极化性: 38.999783 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.02
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5