N-cyclopropyl-3-{[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 560214
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CC2)ccc1)NCCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CCNS(=O)(=O)c2cccc(c2)C(=O)NC2CC2)nc(n1)C
• InChI: InChI=1S/C17H20N4O4S/c1-11-19-14(10-16(22)20-11)7-8-18-26(24,25)15-4-2-3-12(9-15)17(23)21-13-5-6-13/h2-4,9-10,13,18H,5-8H2,1H3,(H,21,23)(H,19,20,22)
• InChIKey: VHEZDPHORUYWBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-3-{[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-3-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.879532
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3323579
• LogD (pH = 7.4): 1.3310734
• Log P: 1.3323874
• 摩尔折射率: 96.6718 cm^3
• 极化性: 37.172134 Å^3
• 极化表面积: 121.28 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: 6
• 质子供体: 3
• Log P: -0.49
• LOG S: -2.84
• 极化表面积: 121.28 Å^2
• 可自由旋转的化学键: 6