5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 514574
• 分子式: C15H17N3O2S2
• 平均质量: 335.44438
• 单一同位素质量: 335.0762188
• SMILES: c12c(nc(s1)N)CCN(C(=O)c1sc(cc1)C1OCCC1)C2
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)C(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C15H17N3O2S2/c16-15-17-9-5-6-18(8-13(9)22-15)14(19)12-4-3-11(21-12)10-2-1-7-20-10/h3-4,10H,1-2,5-8H2,(H2,16,17)
• InChIKey: KYDVXXFZMQEIRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.546202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.072973
• LogD (pH = 7.4): 2.0983083
• Log P: 2.0986416
• 摩尔折射率: 86.8927 cm^3
• 极化性: 32.55339 Å^3
• 极化表面积: 68.45 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: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.29
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 2