1-(isoquinolin-5-yl)-3-{[1-(morpholin-4-yl)cyclopentyl]methyl}urea

• ChemBase编号: 325033
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(Nc1c2c(cncc2)ccc1)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: O=C(Nc1cccc2c1ccnc2)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C20H26N4O2/c25-19(23-18-5-3-4-16-14-21-9-6-17(16)18)22-15-20(7-1-2-8-20)24-10-12-26-13-11-24/h3-6,9,14H,1-2,7-8,10-13,15H2,(H2,22,23,25)
• InChIKey: GSTGMNBFJPJFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(isoquinolin-5-yl)-3-{[1-(morpholin-4-yl)cyclopentyl]methyl}urea
• IUPAC传统名: 1-(isoquinolin-5-yl)-3-{[1-(morpholin-4-yl)cyclopentyl]methyl}urea
• 别名: N-isoquinolin-5-yl-N'-[(1-morpholin-4-ylcyclopentyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.871863
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21469392
• LogD (pH = 7.4): 1.7467304
• Log P: 1.9515057
• 摩尔折射率: 102.1841 cm^3
• 极化性: 40.292965 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.27
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4