N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 387980
• 分子式: C21H29N5O4S
• 平均质量: 447.55106
• 单一同位素质量: 447.19402543
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2nc(cc(n2)C)C)cc1)N(C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C21H29N5O4S/c1-15-13-16(2)24-20(23-15)14-22-21(27)17-5-7-18(8-6-17)30-19-9-11-26(12-10-19)31(28,29)25(3)4/h5-8,13,19H,9-12,14H2,1-4H3,(H,22,27)
• InChIKey: COGAWIPNXITQTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}benzamide
• 别名: 4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.7657995
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.3912083
• LogD (pH = 7.4): 0.3915084
• Log P: 0.39151224
• 摩尔折射率: 118.3583 cm^3
• 极化性: 46.05584 Å^3
• 极化表面积: 104.73 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: 8
• 质子供体: 1
• Log P: 0.54
• LOG S: -6.28
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 5