N-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 409007
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c12n(nc(c1)NC(=O)c1sc(cc1)C1NCCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)NC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C17H19N5OS/c1-10-8-11(2)22-16(19-10)9-15(21-22)20-17(23)14-6-5-13(24-14)12-4-3-7-18-12/h5-6,8-9,12,18H,3-4,7H2,1-2H3,(H,20,21,23)
• InChIKey: DDPDOCIWVKTEHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.605482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.41267768
• LogD (pH = 7.4): 0.77744347
• Log P: 2.5335221
• 摩尔折射率: 106.495 cm^3
• 极化性: 35.37793 Å^3
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.91
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 3