4-(5-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}-1,3-thiazol-2-yl)morpholine

• ChemBase编号: 392578
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: c1(c2sc(nc2)N2CCOCC2)nnn(c1)Cc1nc(cc(n1)C)C
• Canonical SMILES: Cc1nc(nc(c1)C)Cn1nnc(c1)c1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C16H19N7OS/c1-11-7-12(2)19-15(18-11)10-23-9-13(20-21-23)14-8-17-16(25-14)22-3-5-24-6-4-22/h7-9H,3-6,10H2,1-2H3
• InChIKey: MJBGNXLQYZZKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}-1,3-thiazol-2-yl)morpholine
• IUPAC传统名: 4-(5-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,2,3-triazol-4-yl}-1,3-thiazol-2-yl)morpholine
• 别名: 4-(5-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}-1,3-thiazol-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6056594
• LogD (pH = 7.4): 1.6077471
• Log P: 1.6077738
• 摩尔折射率: 106.0221 cm^3
• 极化性: 36.594887 Å^3
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.87
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4