2-methyl-7-oxo-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 554914
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: n12c(=O)c(C(=O)N(Cc3cscc3)Cc3cnccc3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C19H17N5O2S/c1-13-7-17-21-9-16(19(26)24(17)22-13)18(25)23(11-15-4-6-27-12-15)10-14-3-2-5-20-8-14/h2-9,12,21H,10-11H2,1H3
• InChIKey: FNASIKZKOWXAAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-oxo-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 2-methyl-7-oxo-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 2-methyl-7-oxo-N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.878997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.404052
• LogD (pH = 7.4): 1.4751588
• Log P: 1.4763051
• 摩尔折射率: 103.2824 cm^3
• 极化性: 38.34809 Å^3
• 极化表面积: 80.12 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: 0.19
• LOG S: -2.14
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5