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

• ChemBase编号: 737987
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n12c(=O)c(C(=O)NC3CCN(CC3)C3CCSCC3)c[nH]c1cc(n2)C
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)nc(c2)C)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H25N5O2S/c1-12-10-16-19-11-15(18(25)23(16)21-12)17(24)20-13-2-6-22(7-3-13)14-4-8-26-9-5-14/h10-11,13-14,19H,2-9H2,1H3,(H,20,24)
• InChIKey: NWVNARFLLURMDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 2-methyl-7-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 2-methyl-7-oxo-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.909492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2511199
• LogD (pH = 7.4): -1.9269602
• Log P: -0.038583104
• 摩尔折射率: 104.1158 cm^3
• 极化性: 39.263805 Å^3
• 极化表面积: 79.26 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: -0.02
• LOG S: -3.23
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 3