N-[(2-aminopyrimidin-5-yl)methyl]-4-(cyclobutylsulfamoyl)-N-methylbenzamide

• ChemBase编号: 475610
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(NC1CCC1)c1ccc(C(=O)N(Cc2cnc(nc2)N)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)S(=O)(=O)NC1CCC1)Cc1cnc(nc1)N
• InChI: InChI=1S/C17H21N5O3S/c1-22(11-12-9-19-17(18)20-10-12)16(23)13-5-7-15(8-6-13)26(24,25)21-14-3-2-4-14/h5-10,14,21H,2-4,11H2,1H3,(H2,18,19,20)
• InChIKey: BUECZZIFVUDDHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-4-(cyclobutylsulfamoyl)-N-methylbenzamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-4-(cyclobutylsulfamoyl)-N-methylbenzamide
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-4-[(cyclobutylamino)sulfonyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.881469
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.65949625
• LogD (pH = 7.4): 0.66060346
• Log P: 0.6619011
• 摩尔折射率: 99.7199 cm^3
• 极化性: 37.754387 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: -0.09
• LOG S: -3.17
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 5