2-methyl-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 506949
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: n12c(=O)c(C(=O)N(Cc3c(ccs3)C)CC(C)C)c[nH]c1cc(n2)C
• Canonical SMILES: CC(CN(C(=O)c1c[nH]c2n(c1=O)nc(c2)C)Cc1sccc1C)C
• InChI: InChI=1S/C18H22N4O2S/c1-11(2)9-21(10-15-12(3)5-6-25-15)17(23)14-8-19-16-7-13(4)20-22(16)18(14)24/h5-8,11,19H,9-10H2,1-4H3
• InChIKey: NHFAPIIYWNHAJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 2-methyl-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-isobutyl-2-methyl-N-[(3-methyl-2-thienyl)methyl]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.880919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8596666
• LogD (pH = 7.4): 2.859532
• Log P: 2.8596685
• 摩尔折射率: 99.3962 cm^3
• 极化性: 36.934418 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.57
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5