2-methyl-7-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 569553
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n12c(nc(cc1=O)CN1C(c3nc(no3)C(C)C)CCC1)sc(c2)C
• Canonical SMILES: Cc1cn2c(s1)nc(cc2=O)CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C17H21N5O2S/c1-10(2)15-19-16(24-20-15)13-5-4-6-21(13)9-12-7-14(23)22-8-11(3)25-17(22)18-12/h7-8,10,13H,4-6,9H2,1-3H3
• InChIKey: YPNQLOIBDXKFLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 7-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 7-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-2-methyl-5H-[1,3]thiazolo[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): 3.106659
• LogD (pH = 7.4): 3.3771827
• Log P: 3.3819964
• 摩尔折射率: 100.2984 cm^3
• 极化性: 36.899796 Å^3
• 极化表面积: 74.83 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: 0.71
• LOG S: -2.43
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4