6-({2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 846366
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: c12c(nc(s1)N)CCN(C2)CC1(O)CNCCOC1
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)CC1(O)CNCCOC1
• InChI: InChI=1S/C12H20N4O2S/c13-11-15-9-1-3-16(5-10(9)19-11)7-12(17)6-14-2-4-18-8-12/h14,17H,1-8H2,(H2,13,15)
• InChIKey: JFTVIHXTFAMEEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-({2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}methyl)-1,4-oxazepan-6-ol
• 别名: 6-[(2-amino-6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-yl)methyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.291855
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.0894575
• LogD (pH = 7.4): -2.6031907
• Log P: -0.6585593
• 摩尔折射率: 74.1497 cm^3
• 极化性: 28.68992 Å^3
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.59
• LOG S: 0.55
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 2