N-{1-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 339627
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: c1(c2nc(N3CCC(NS(=O)(=O)C)CC3)ncc2C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C15H22N6O2S/c1-11-8-16-15(18-14(11)12-9-17-20(2)10-12)21-6-4-13(5-7-21)19-24(3,22)23/h8-10,13,19H,4-7H2,1-3H3
• InChIKey: RMHQSWMCSDBNEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.52415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.33493844
• LogD (pH = 7.4): 0.33594358
• Log P: 0.3359857
• 摩尔折射率: 104.2323 cm^3
• 极化性: 36.617752 Å^3
• 极化表面积: 93.01 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: 0.21
• LOG S: -3.24
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3