2-(2-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 460431
• 分子式: C16H14N6O2S
• 平均质量: 354.38636
• 单一同位素质量: 354.08989472
• SMILES: c12c(nc(s1)N)CCN(c1nc(c3cc(C(=O)O)ccn3)ccn1)C2
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H14N6O2S/c17-15-20-11-3-6-22(8-13(11)25-15)16-19-5-2-10(21-16)12-7-9(14(23)24)1-4-18-12/h1-2,4-5,7H,3,6,8H2,(H2,17,20)(H,23,24)
• InChIKey: VUHWRKFRNUKJPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-[2-(2-amino-6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-yl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5859475
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.24224542
• LogD (pH = 7.4): -1.1929407
• Log P: 1.0522052
• 摩尔折射率: 93.099 cm^3
• 极化性: 35.32326 Å^3
• 极化表面积: 118.12 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: 6
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.22
• 极化表面积: 118.12 Å^2
• 可自由旋转的化学键: 3