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

• ChemBase编号: 822369
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC2CC2)cc1)NCCc1cc(ncn1)O
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCCc1ncnc(c1)O)NC1CC1
• InChI: InChI=1S/C16H18N4O4S/c21-15-9-13(17-10-18-15)7-8-19-25(23,24)14-5-1-11(2-6-14)16(22)20-12-3-4-12/h1-2,5-6,9-10,12,19H,3-4,7-8H2,(H,20,22)(H,17,18,21)
• InChIKey: LBGFDTBWZVUDRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.890598
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.7531545
• LogD (pH = 7.4): 0.7519299
• Log P: 0.7531731
• 摩尔折射率: 92.0474 cm^3
• 极化性: 35.416775 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: -0.72
• LOG S: -2.54
• 极化表面积: 121.28 Å^2
• 可自由旋转的化学键: 6