N-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 740853
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C15H21N5O2S/c1-10-8-11(2)18-14-13(10)15(17-9-16-14)20-6-4-12(5-7-20)19-23(3,21)22/h8-9,12,19H,4-7H2,1-3H3
• InChIKey: GLKLYDPRLZYRBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methanesulfonamide
• 别名: N-[1-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.524998
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.39637327
• LogD (pH = 7.4): 0.4046155
• Log P: 0.40475082
• 摩尔折射率: 91.0178 cm^3
• 极化性: 34.804523 Å^3
• 极化表面积: 88.08 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: 0.11
• LOG S: -3.05
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 2