N-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-4-yl]methanesulfonamide

• ChemBase编号: 731142
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: c12n(ncc1CN1CCC(NS(=O)(=O)C)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C15H23N5O2S/c1-11-8-12(2)20-15(17-11)13(9-16-20)10-19-6-4-14(5-7-19)18-23(3,21)22/h8-9,14,18H,4-7,10H2,1-3H3
• InChIKey: RLIMHJCSXKCLPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-4-yl]methanesulfonamide
• IUPAC传统名: N-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-4-yl]methanesulfonamide
• 别名: N-{1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1311846
• LogD (pH = 7.4): -0.7179826
• Log P: -0.5496359
• 摩尔折射率: 100.4841 cm^3
• 极化性: 34.941525 Å^3
• 极化表面积: 79.6 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.34
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 3