3-(isoquinolin-5-yl)-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea

• ChemBase编号: 600718
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: N1(c2ncccn2)CC(CNC(=O)Nc2c3c(cncc3)ccc2)CCC1
• Canonical SMILES: O=C(Nc1cccc2c1ccnc2)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H22N6O/c27-20(25-18-6-1-5-16-13-21-10-7-17(16)18)24-12-15-4-2-11-26(14-15)19-22-8-3-9-23-19/h1,3,5-10,13,15H,2,4,11-12,14H2,(H2,24,25,27)
• InChIKey: GUAGZYFGYYFRBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(isoquinolin-5-yl)-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea
• IUPAC传统名: 3-(isoquinolin-5-yl)-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea
• 别名: N-isoquinolin-5-yl-N'-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.880024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9886706
• LogD (pH = 7.4): 2.0474372
• Log P: 2.0482504
• 摩尔折射率: 106.0668 cm^3
• 极化性: 40.37774 Å^3
• 极化表面积: 83.04 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: 2.42
• LOG S: -3.91
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4