N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide

• ChemBase编号: 717409
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c12=NCCCn1c(CC(=O)N(Cc1cc(no1)c1cnccc1)C)cs2
• Canonical SMILES: O=C(N(Cc1onc(c1)c1cccnc1)C)Cc1csc2=NCCCn12
• InChI: InChI=1S/C18H19N5O2S/c1-22(11-15-9-16(21-25-15)13-4-2-5-19-10-13)17(24)8-14-12-26-18-20-6-3-7-23(14)18/h2,4-5,9-10,12H,3,6-8,11H2,1H3
• InChIKey: CAMHWRASQBSLGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
• 别名: 2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.79563785
• LogD (pH = 7.4): 0.38545224
• Log P: 0.47501773
• 摩尔折射率: 102.0859 cm^3
• 极化性: 39.246346 Å^3
• 极化表面积: 74.83 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: 0
• Log P: -0.27
• LOG S: -2.97
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 5