2-{4-[2-(2-aminoethyl)morpholin-4-yl]-6-oxo-1,6-dihydropyridazin-1-yl}-N-ethyl-N-methylacetamide

• ChemBase编号: 488692
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: n1(c(=O)cc(N2CC(OCC2)CCN)cn1)CC(=O)N(CC)C
• Canonical SMILES: NCCC1OCCN(C1)c1cnn(c(=O)c1)CC(=O)N(CC)C
• InChI: InChI=1S/C15H25N5O3/c1-3-18(2)15(22)11-20-14(21)8-12(9-17-20)19-6-7-23-13(10-19)4-5-16/h8-9,13H,3-7,10-11,16H2,1-2H3
• InChIKey: ATWWOALHBRXUAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2-aminoethyl)morpholin-4-yl]-6-oxo-1,6-dihydropyridazin-1-yl}-N-ethyl-N-methylacetamide
• IUPAC传统名: 2-{4-[2-(2-aminoethyl)morpholin-4-yl]-6-oxopyridazin-1-yl}-N-ethyl-N-methylacetamide
• 别名: 2-[4-[2-(2-aminoethyl)-4-morpholinyl]-6-oxo-1(6H)-pyridazinyl]-N-ethyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.651215
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.840443
• LogD (pH = 7.4): -4.371922
• Log P: -1.8182303
• 摩尔折射率: 88.5605 cm^3
• 极化性: 33.21113 Å^3
• 极化表面积: 91.47 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: 5
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.04
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 6