N-[(4-methanesulfonylmorpholin-2-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 463954
• 分子式: C14H19N5O4S
• 平均质量: 353.39676
• 单一同位素质量: 353.11577511
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCC1CN(S(=O)(=O)C)CCO1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H19N5O4S/c1-10-5-15-13-12(7-17-19(13)8-10)14(20)16-6-11-9-18(3-4-23-11)24(2,21)22/h5,7-8,11H,3-4,6,9H2,1-2H3,(H,16,20)
• InChIKey: KOEUQOCFQNQLSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-methyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.794408
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1774486
• LogD (pH = 7.4): -1.177447
• Log P: -1.1774453
• 摩尔折射率: 97.4259 cm^3
• 极化性: 33.483974 Å^3
• 极化表面积: 105.9 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: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.93
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 3