2-{2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 630516
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c12nc(sc1CCCC2Nc1nc(c2cc(C(=O)O)ccn2)ccn1)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H17N5O2S/c1-10-21-16-13(3-2-4-15(16)26-10)23-18-20-8-6-12(22-18)14-9-11(17(24)25)5-7-19-14/h5-9,13H,2-4H2,1H3,(H,24,25)(H,20,22,23)
• InChIKey: JMKLGWJTBWSQTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.8199527
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.014813
• LogD (pH = 7.4): -0.42446086
• Log P: 2.265363
• 摩尔折射率: 98.2881 cm^3
• 极化性: 37.76862 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.84
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 4