N-(1-methanesulfonylpiperidin-4-yl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 858474
• 分子式: C14H19N5O3S
• 平均质量: 337.39736
• 单一同位素质量: 337.12086049
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NC1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H19N5O3S/c1-10-12(9-15-13-3-6-16-19(10)13)14(20)17-11-4-7-18(8-5-11)23(2,21)22/h3,6,9,11H,4-5,7-8H2,1-2H3,(H,17,20)
• InChIKey: PMAVYMFKXZOHKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methanesulfonylpiperidin-4-yl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-methanesulfonylpiperidin-4-yl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 7-methyl-N-[1-(methylsulfonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.821878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3244487
• LogD (pH = 7.4): -1.324411
• Log P: -1.3244104
• 摩尔折射率: 96.2217 cm^3
• 极化性: 32.732986 Å^3
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.91
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 2