1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 638984
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c12c(nc(s1)N)CCN(C2)C(=O)CCc1nc(no1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)sc(n2)N)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N5O2S/c18-17-19-12-8-9-22(10-13(12)25-17)15(23)7-6-14-20-16(21-24-14)11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,18,19)
• InChIKey: XQUTVTNPECZWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 5-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.546246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3037663
• LogD (pH = 7.4): 2.3293371
• Log P: 2.3296735
• 摩尔折射率: 105.5454 cm^3
• 极化性: 35.786106 Å^3
• 极化表面积: 98.14 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: 1
• Log P: 2.15
• LOG S: -3.63
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 4