1-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-3-(propan-2-yl)urea

• ChemBase编号: 790723
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: c1c(N2CC(OCC2)CCNC(=O)NC(C)C)cnn(c1=O)C
• Canonical SMILES: CC(NC(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C15H25N5O3/c1-11(2)18-15(22)16-5-4-13-10-20(6-7-23-13)12-8-14(21)19(3)17-9-12/h8-9,11,13H,4-7,10H2,1-3H3,(H2,16,18,22)
• InChIKey: BCEFBNWLTJQJDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-3-(propan-2-yl)urea
• IUPAC传统名: 3-isopropyl-1-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}urea
• 别名: N-isopropyl-N'-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 14.990258
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.81107205
• LogD (pH = 7.4): -0.8110709
• Log P: -0.8110709
• 摩尔折射率: 88.2963 cm^3
• 极化性: 32.83647 Å^3
• 极化表面积: 86.27 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: -0.15
• LOG S: -2.74
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5