2-ethyl-7-[(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 461418
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: n12c(sc(n2)CC)nc(cc1=O)CN1Cc2c(C(C1)O)cccc2
• Canonical SMILES: CCc1nn2c(s1)nc(cc2=O)CN1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C17H18N4O2S/c1-2-15-19-21-16(23)7-12(18-17(21)24-15)9-20-8-11-5-3-4-6-13(11)14(22)10-20/h3-7,14,22H,2,8-10H2,1H3
• InChIKey: YOCOWJRIIVUHGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-[(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 2-ethyl-7-[(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• 别名: 2-ethyl-7-[(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)methyl]-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• Acid pKa: 14.053682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6103476
• LogD (pH = 7.4): 2.1670723
• Log P: 2.181746
• 摩尔折射率: 95.3891 cm^3
• 极化性: 36.070984 Å^3
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -3.11
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 3