N-(2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}ethyl)-N-methylmethanesulfonamide

• ChemBase编号: 861345
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: S(=O)(=O)(N(CCNc1nc(c2c(nc(cc2)C)C)ccn1)C)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H21N5O2S/c1-11-5-6-13(12(2)18-11)14-7-8-16-15(19-14)17-9-10-20(3)23(4,21)22/h5-8H,9-10H2,1-4H3,(H,16,17,19)
• InChIKey: DECUTBSPRUTFPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}ethyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-(2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}ethyl)-N-methylmethanesulfonamide
• 别名: N-(2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}ethyl)-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 15.10227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.47059393
• LogD (pH = 7.4): 0.008594942
• Log P: 0.020020876
• 摩尔折射率: 90.5437 cm^3
• 极化性: 35.93767 Å^3
• 极化表面积: 88.08 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: 1
• Log P: 1.52
• LOG S: -2.94
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5