2-ethyl-7-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 378784
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: n12c(sc(n2)CC)nc(cc1=O)CN1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: CCc1nn2c(s1)nc(cc2=O)CN1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C17H22N6OS/c1-3-14-20-23-15(24)10-13(19-17(23)25-14)11-22-7-4-12(5-8-22)16-18-6-9-21(16)2/h6,9-10,12H,3-5,7-8,11H2,1-2H3
• InChIKey: RISKMVNTGRZEHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 2-ethyl-7-{[4-(1-methylimidazol-2-yl)piperidin-1-yl]methyl}-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• 别名: 2-ethyl-7-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]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): -0.32464707
• LogD (pH = 7.4): 1.5558223
• Log P: 1.8343536
• 摩尔折射率: 100.3478 cm^3
• 极化性: 37.649994 Å^3
• 极化表面积: 66.09 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: 0.38
• LOG S: -2.14
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4