2-(3-methyl-4-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid

• ChemBase编号: 650080
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: c12c(C(c3n4c(nc3C)scc4)CC(=O)N2)c(nn1CC(=O)O)C
• Canonical SMILES: O=C1CC(c2c(C)nc3n2ccs3)c2c(N1)n(CC(=O)O)nc2C
• InChI: InChI=1S/C15H15N5O3S/c1-7-12-9(13-8(2)16-15-19(13)3-4-24-15)5-10(21)17-14(12)20(18-7)6-11(22)23/h3-4,9H,5-6H2,1-2H3,(H,17,21)(H,22,23)
• InChIKey: VRGBVGUGANSMQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-4-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid
• IUPAC传统名: (3-methyl-4-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid
• 别名: [3-methyl-4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.4895008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8230823
• LogD (pH = 7.4): -3.3741918
• Log P: -1.0649444
• 摩尔折射率: 109.6627 cm^3
• 极化性: 32.254524 Å^3
• 极化表面积: 101.52 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: 2
• Log P: 0.75
• LOG S: -2.36
• 极化表面积: 101.52 Å^2
• 可自由旋转的化学键: 3