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

• ChemBase编号: 443379
• 分子式: C15H20N6O3S
• 平均质量: 364.4227
• 单一同位素质量: 364.13175953
• SMILES: c1(nc(sc1)NCCC1CN(c2cc(=O)n(nc2)C)CCO1)C(=O)N
• Canonical SMILES: NC(=O)c1csc(n1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H20N6O3S/c1-20-13(22)6-10(7-18-20)21-4-5-24-11(8-21)2-3-17-15-19-12(9-25-15)14(16)23/h6-7,9,11H,2-5,8H2,1H3,(H2,16,23)(H,17,19)
• InChIKey: QJMLWPWOOVZREY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.216791
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6424233
• LogD (pH = 7.4): -0.64241487
• Log P: -0.6424148
• 摩尔折射率: 95.8328 cm^3
• 极化性: 34.57694 Å^3
• 极化表面积: 113.15 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: 2
• Log P: -0.91
• LOG S: -2.39
• 极化表面积: 115.37 Å^2
• 可自由旋转的化学键: 6