N-(propan-2-yl)-7-{[2-(pyridin-2-yl)ethyl]sulfamoyl}-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 372573
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)NC(C)C)CCc2cc1)NCCc1ncccc1
• Canonical SMILES: CC(NC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCc1ccccn1)C
• InChI: InChI=1S/C20H26N4O3S/c1-15(2)23-20(25)24-12-9-16-6-7-19(13-17(16)14-24)28(26,27)22-11-8-18-5-3-4-10-21-18/h3-7,10,13,15,22H,8-9,11-12,14H2,1-2H3,(H,23,25)
• InChIKey: ACXYYBNNNCNYSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-7-{[2-(pyridin-2-yl)ethyl]sulfamoyl}-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-isopropyl-7-{[2-(pyridin-2-yl)ethyl]sulfamoyl}-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-isopropyl-7-{[(2-pyridin-2-ylethyl)amino]sulfonyl}-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.114116
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4560091
• LogD (pH = 7.4): 1.4986051
• Log P: 1.4999311
• 摩尔折射率: 108.6098 cm^3
• 极化性: 42.49195 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -2.56
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5