1-({2-cyclopropyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 753779
• 分子式: C15H14N4O3S
• 平均质量: 330.36166
• 单一同位素质量: 330.07866133
• SMILES: n12c(sc(n1)C1CC1)nc(cc2=O)Cn1c(=O)c(ccc1)OC
• Canonical SMILES: COc1cccn(c1=O)Cc1cc(=O)n2c(n1)sc(n2)C1CC1
• InChI: InChI=1S/C15H14N4O3S/c1-22-11-3-2-6-18(14(11)21)8-10-7-12(20)19-15(16-10)23-13(17-19)9-4-5-9/h2-3,6-7,9H,4-5,8H2,1H3
• InChIKey: WLNNWKZPCGDBDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-cyclopropyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-({2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-3-methoxypyridin-2-one
• 别名: 2-cyclopropyl-7-[(3-methoxy-2-oxopyridin-1(2H)-yl)methyl]-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3320125
• LogD (pH = 7.4): 1.3320125
• Log P: 1.3320125
• 摩尔折射率: 88.7042 cm^3
• 极化性: 32.45764 Å^3
• 极化表面积: 74.57 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: 5
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.55
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 4