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

• ChemBase编号: 377578
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1c(N2CC(OCC2)CCNC(=O)C2(CC2)C)cnn(c1=O)C
• Canonical SMILES: O=C(C1(C)CC1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H24N4O3/c1-16(4-5-16)15(22)17-6-3-13-11-20(7-8-23-13)12-9-14(21)19(2)18-10-12/h9-10,13H,3-8,11H2,1-2H3,(H,17,22)
• InChIKey: SJMYEODYFLMDSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.466872
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13877507
• LogD (pH = 7.4): -0.13877393
• Log P: -0.1387739
• 摩尔折射率: 87.4557 cm^3
• 极化性: 32.79774 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.72
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5