N-[1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-yl]methanesulfonamide

• ChemBase编号: 792297
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(NC1CCN(Cc2cnc(nc2)NCC2OCCC2)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C16H27N5O3S/c1-25(22,23)20-14-4-6-21(7-5-14)12-13-9-17-16(18-10-13)19-11-15-3-2-8-24-15/h9-10,14-15,20H,2-8,11-12H2,1H3,(H,17,18,19)
• InChIKey: OJTNQVMLBMBCCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-yl]methanesulfonamide
• IUPAC传统名: N-[1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-yl]methanesulfonamide
• 别名: N-[1-({2-[(tetrahydrofuran-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531523
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2809863
• LogD (pH = 7.4): -1.0218313
• Log P: -0.9136514
• 摩尔折射率: 98.0861 cm^3
• 极化性: 37.900856 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.92
• LOG S: -1.41
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6