5-[2-(2-aminoethyl)morpholin-4-yl]-2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 752268
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1(c(=O)cc(N2CC(OCC2)CCN)cn1)Cc1c(c(=O)c(c[nH]1)C)C
• Canonical SMILES: NCCC1OCCN(C1)c1cnn(c(=O)c1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C18H25N5O3/c1-12-8-20-16(13(2)18(12)25)11-23-17(24)7-14(9-21-23)22-5-6-26-15(10-22)3-4-19/h7-9,15H,3-6,10-11,19H2,1-2H3,(H,20,25)
• InChIKey: AMZRHYYSVADLFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-aminoethyl)morpholin-4-yl]-2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[2-(2-aminoethyl)morpholin-4-yl]-2-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]pyridazin-3-one
• 别名: 5-[2-(2-aminoethyl)-4-morpholinyl]-2-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 13.780189
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.5770516
• LogD (pH = 7.4): -3.108527
• Log P: -0.5548386
• 摩尔折射率: 101.5438 cm^3
• 极化性: 37.50105 Å^3
• 极化表面积: 100.26 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: 5
• 质子供体: 2
• Log P: -0.14
• LOG S: -3.01
• 极化表面积: 106.24 Å^2
• 可自由旋转的化学键: 5