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

• ChemBase编号: 695699
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: c1c(N2CC(OCC2)CCNC(=O)c2nnccc2)cnn(c1=O)C
• Canonical SMILES: O=C(c1cccnn1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H20N6O3/c1-21-15(23)9-12(10-19-21)22-7-8-25-13(11-22)4-6-17-16(24)14-3-2-5-18-20-14/h2-3,5,9-10,13H,4,6-8,11H2,1H3,(H,17,24)
• InChIKey: OFIJGDHNYSZGCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5930395
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4320045
• LogD (pH = 7.4): -1.4320023
• Log P: -1.4320021
• 摩尔折射率: 93.5604 cm^3
• 极化性: 33.807457 Å^3
• 极化表面积: 100.02 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: 6
• 质子供体: 1
• Log P: -1.2
• LOG S: -2.0
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5