(2-oxo-2-{7-[(pyridin-3-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}ethyl)urea

• ChemBase编号: 735632
• 分子式: C17H19N5O4S
• 平均质量: 389.42886
• 单一同位素质量: 389.11577511
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2CN(C(=O)CNC(=O)N)CCc2cc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C17H19N5O4S/c18-17(24)20-10-16(23)22-7-5-12-3-4-15(8-13(12)11-22)27(25,26)21-14-2-1-6-19-9-14/h1-4,6,8-9,21H,5,7,10-11H2,(H3,18,20,24)
• InChIKey: KQIPDESIHQPJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-oxo-2-{7-[(pyridin-3-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}ethyl)urea
• IUPAC传统名: 2-oxo-2-{7-[(pyridin-3-yl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl}ethylurea
• 别名: 2-[N-(aminocarbonyl)glycyl]-N-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.1614
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.99832255
• LogD (pH = 7.4): -1.3458983
• Log P: -0.9874105
• 摩尔折射率: 98.337 cm^3
• 极化性: 38.248573 Å^3
• 极化表面积: 134.49 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: 0.18
• LOG S: -3.5
• 极化表面积: 134.49 Å^2
• 可自由旋转的化学键: 4