2,5,7-trimethyl-N-[2-(N-methylmethanesulfonamido)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 771077
• 分子式: C14H21N5O3S
• 平均质量: 339.41324
• 单一同位素质量: 339.13651056
• SMILES: c12n(nc(c1C(=O)NCCN(S(=O)(=O)C)C)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(C(=O)NCCN(S(=O)(=O)C)C)c(n2)C
• InChI: InChI=1S/C14H21N5O3S/c1-9-8-10(2)19-13(16-9)12(11(3)17-19)14(20)15-6-7-18(4)23(5,21)22/h8H,6-7H2,1-5H3,(H,15,20)
• InChIKey: PUDIQEBWKDMWAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,7-trimethyl-N-[2-(N-methylmethanesulfonamido)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 2,5,7-trimethyl-N-[2-(N-methylmethanesulfonamido)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 2,5,7-trimethyl-N-{2-[methyl(methylsulfonyl)amino]ethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.881506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0698844
• LogD (pH = 7.4): -1.0698336
• Log P: -1.0698317
• 摩尔折射率: 97.9727 cm^3
• 极化性: 33.298935 Å^3
• 极化表面积: 96.67 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.87
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 4