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

• ChemBase编号: 590876
• 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)NCCC)cnn(c1=O)C
• Canonical SMILES: CCCNC(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H25N5O3/c1-3-5-16-15(22)17-6-4-13-11-20(7-8-23-13)12-9-14(21)19(2)18-10-12/h9-10,13H,3-8,11H2,1-2H3,(H2,16,17,22)
• InChIKey: PYNHZNIORLZMPV-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-propylurea
• IUPAC传统名: 1-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}-3-propylurea
• 别名: N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}-N'-propylurea

理论计算性质

JChem

• Acid pKa: 15.033102
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7051247
• LogD (pH = 7.4): -0.7051236
• Log P: -0.70512354
• 摩尔折射率: 88.4015 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.9
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6