4-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 459791
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C19H26N4O2S/c1-13(2)19-22-14(3)17(26-19)18(24)21-12-16(15-4-6-20-7-5-15)23-8-10-25-11-9-23/h4-7,13,16H,8-12H2,1-3H3,(H,21,24)
• InChIKey: AVXWAWQKMBSCRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[2-(4-morpholinyl)-2-(4-pyridinyl)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.846618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5430478
• LogD (pH = 7.4): 1.7010348
• Log P: 1.7034632
• 摩尔折射率: 102.4787 cm^3
• 极化性: 39.406334 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 0.22
• LOG S: -2.13
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6