2-(2-{[2-methoxy-2-(thiophen-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 834812
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H16N4O3S/c1-24-14(15-3-2-8-25-15)10-20-17-19-7-5-12(21-17)13-9-11(16(22)23)4-6-18-13/h2-9,14H,10H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: VTPRZFPHQVUMII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-methoxy-2-(thiophen-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[2-methoxy-2-(thiophen-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[2-methoxy-2-(2-thienyl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6720228
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.80277526
• LogD (pH = 7.4): -0.6367383
• Log P: 2.3611448
• 摩尔折射率: 94.5698 cm^3
• 极化性: 36.546696 Å^3
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.88
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7