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

• ChemBase编号: 468981
• 分子式: C13H23N5O2S
• 平均质量: 313.41902
• 单一同位素质量: 313.157246
• SMILES: S(=O)(=O)(NC1CCN(Cc2cnc(nc2)NCC)CC1)C
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C13H23N5O2S/c1-3-14-13-15-8-11(9-16-13)10-18-6-4-12(5-7-18)17-21(2,19)20/h8-9,12,17H,3-7,10H2,1-2H3,(H,14,15,16)
• InChIKey: BSKKQOJABHSCIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.531856
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3437526
• LogD (pH = 7.4): -1.0838406
• Log P: -0.97543246
• 摩尔折射率: 84.58 cm^3
• 极化性: 32.394547 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -1.45
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5