3-{[(5-methylpyrazin-2-yl)methyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 840827
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(NCc1ncc(nc1)C)c1cc(C(=O)NC2CCNC2)ccc1
• Canonical SMILES: Cc1cnc(cn1)CNS(=O)(=O)c1cccc(c1)C(=O)NC1CNCC1
• InChI: InChI=1S/C17H21N5O3S/c1-12-8-20-15(10-19-12)11-21-26(24,25)16-4-2-3-13(7-16)17(23)22-14-5-6-18-9-14/h2-4,7-8,10,14,18,21H,5-6,9,11H2,1H3,(H,22,23)
• InChIKey: XNECWVXKTBQHIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-methylpyrazin-2-yl)methyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: 3-{[(5-methylpyrazin-2-yl)methyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• 别名: 3-({[(5-methylpyrazin-2-yl)methyl]amino}sulfonyl)-N-pyrrolidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.755677
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.267208
• LogD (pH = 7.4): -3.7769344
• Log P: -1.8048991
• 摩尔折射率: 96.7468 cm^3
• 极化性: 38.050175 Å^3
• 极化表面积: 113.08 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: 6
• 质子供体: 3
• Log P: -0.43
• LOG S: -2.88
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 5