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

• ChemBase编号: 518542
• 分子式: C18H25N5O3S
• 平均质量: 391.4878
• 单一同位素质量: 391.16781069
• SMILES: c1(c(nc(s1)CC)C)C(=O)NCCC1CN(c2cc(=O)n(nc2)C)CCO1
• Canonical SMILES: CCc1nc(c(s1)C(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C18H25N5O3S/c1-4-15-21-12(2)17(27-15)18(25)19-6-5-14-11-23(7-8-26-14)13-9-16(24)22(3)20-10-13/h9-10,14H,4-8,11H2,1-3H3,(H,19,25)
• InChIKey: YBKZHRVXKLJVOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}-1,3-thiazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 极化性: 38.74359 Å^3
• 极化表面积: 87.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.911317
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.12571827
• LogD (pH = 7.4): 0.12579189
• Log P: 0.12579295
• 摩尔折射率: 104.8776 cm^3

Provided by Chembridge

• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.03