N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-4-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase编号: 631778
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(NC(C)C)c1ccc(C(=O)N(Cc2cnc(nc2)N)C)cc1
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(cc1)C(=O)N(Cc1cnc(nc1)N)C)C
• InChI: InChI=1S/C16H21N5O3S/c1-11(2)20-25(23,24)14-6-4-13(5-7-14)15(22)21(3)10-12-8-18-16(17)19-9-12/h4-9,11,20H,10H2,1-3H3,(H2,17,18,19)
• InChIKey: UKMKAKBDMYILID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-4-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-4-(isopropylsulfamoyl)-N-methylbenzamide
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-4-[(isopropylamino)sulfonyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.883205
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5227461
• LogD (pH = 7.4): 0.5238583
• Log P: 0.5251509
• 摩尔折射率: 97.0751 cm^3
• 极化性: 36.638275 Å^3
• 极化表面积: 118.28 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: -0.14
• LOG S: -3.04
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 5