3-{[(2-aminopyrimidin-5-yl)methyl](methyl)sulfamoyl}-N-(butan-2-yl)benzamide

• ChemBase编号: 760118
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N(Cc1cnc(nc1)N)C)c1cc(C(=O)NC(CC)C)ccc1
• Canonical SMILES: CCC(NC(=O)c1cccc(c1)S(=O)(=O)N(Cc1cnc(nc1)N)C)C
• InChI: InChI=1S/C17H23N5O3S/c1-4-12(2)21-16(23)14-6-5-7-15(8-14)26(24,25)22(3)11-13-9-19-17(18)20-10-13/h5-10,12H,4,11H2,1-3H3,(H,21,23)(H2,18,19,20)
• InChIKey: SBFDSPUUYIYGLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-aminopyrimidin-5-yl)methyl](methyl)sulfamoyl}-N-(butan-2-yl)benzamide
• IUPAC传统名: 3-{[(2-aminopyrimidin-5-yl)methyl](methyl)sulfamoyl}-N-(sec-butyl)benzamide
• 别名: 3-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]sulfonyl}-N-(sec-butyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.115781
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0453285
• LogD (pH = 7.4): 1.0476435
• Log P: 1.0476732
• 摩尔折射率: 101.5991 cm^3
• 极化性: 38.470104 Å^3
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -3.02
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 6