N-pentyl-6-[(pyridin-3-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 734712
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2c(CN(C(=O)NCCCCC)CC2)cc1
• Canonical SMILES: CCCCCNC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C20H26N4O3S/c1-2-3-4-11-22-20(25)24-12-9-16-13-19(8-7-17(16)15-24)28(26,27)23-18-6-5-10-21-14-18/h5-8,10,13-14,23H,2-4,9,11-12,15H2,1H3,(H,22,25)
• InChIKey: UBCHQMDQVQNWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-pentyl-6-[(pyridin-3-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-pentyl-6-[(pyridin-3-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-pentyl-6-[(pyridin-3-ylamino)sulfonyl]-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 7.1686664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0992434
• LogD (pH = 7.4): 1.7549337
• Log P: 2.1100166
• 摩尔折射率: 108.9048 cm^3
• 极化性: 42.48682 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 3.63
• LOG S: -5.23
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6