7-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-2-(methylsulfanyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 338054
• 分子式: C19H22N4OS2
• 平均质量: 386.53418
• 单一同位素质量: 386.12350334
• SMILES: n12c(sc(n1)SC)nc(cc2=O)CN1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: CSc1nn2c(s1)nc(cc2=O)CN1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C19H22N4OS2/c1-19(14-7-4-3-5-8-14)9-6-10-22(13-19)12-15-11-16(24)23-17(20-15)26-18(21-23)25-2/h3-5,7-8,11H,6,9-10,12-13H2,1-2H3
• InChIKey: KAPCVZSJFVNWIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-2-(methylsulfanyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 7-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-2-(methylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• 别名: 7-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-2-(methylthio)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6504128
• LogD (pH = 7.4): 4.3247085
• Log P: 4.7369094
• 摩尔折射率: 110.6585 cm^3
• 极化性: 42.155445 Å^3
• 极化表面积: 48.27 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: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.36
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4