1-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 616879
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: N1=C(C(=O)NCc2c(N3CCOCC3)nccc2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C16H21N5O3/c1-20-14(22)5-4-13(19-20)16(23)18-11-12-3-2-6-17-15(12)21-7-9-24-10-8-21/h2-3,6H,4-5,7-11H2,1H3,(H,18,23)
• InChIKey: YGHPMONNDXXGDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: 1-methyl-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.49
• 极化表面积: 87.13 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.6

JChem

• 摩尔折射率: 89.0502 cm^3
• 极化性: 33.269455 Å^3
• 极化表面积: 87.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.541878
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.49710688
• LogD (pH = 7.4): 0.14652258
• Log P: 0.1685057