2-(2-methyl-1,3-thiazol-4-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide

• ChemBase编号: 736114
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)Cc1nc(sc1)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C15H19N5O2S/c1-11-19-13(9-23-11)7-15(21)16-8-12-6-14(18-10-17-12)20-2-4-22-5-3-20/h6,9-10H,2-5,7-8H2,1H3,(H,16,21)
• InChIKey: AMAQXSZSWKXDAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.416381
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.535531
• LogD (pH = 7.4): 0.56152964
• Log P: 0.561871
• 摩尔折射率: 87.9329 cm^3
• 极化性: 32.94225 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: -1.36
• LOG S: -1.78
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5