N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-sulfamoylthiophene-2-carboxamide

• ChemBase编号: 425918
• 分子式: C15H18N4O3S2
• 平均质量: 366.45842
• 单一同位素质量: 366.08203246
• SMILES: c1(S(=O)(=O)N)c(C(=O)NCc2c3c(cnc2C)CNCC3)scc1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1sccc1S(=O)(=O)N)CCNC2
• InChI: InChI=1S/C15H18N4O3S2/c1-9-12(11-2-4-17-6-10(11)7-18-9)8-19-15(20)14-13(3-5-23-14)24(16,21)22/h3,5,7,17H,2,4,6,8H2,1H3,(H,19,20)(H2,16,21,22)
• InChIKey: VIVUXBDGULEMHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-sulfamoylthiophene-2-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-sulfamoylthiophene-2-carboxamide
• 别名: 3-(aminosulfonyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.248231
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2146854
• LogD (pH = 7.4): -1.6768274
• Log P: -0.677321
• 摩尔折射率: 92.6857 cm^3
• 极化性: 35.76038 Å^3
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.95
• LOG S: -1.07
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 4