2-(2-{[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 518767
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(n(ncc1)C)C(Nc1nc(c2cc(C(=O)O)ccn2)ccn1)COC
• Canonical SMILES: COCC(c1ccnn1C)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H18N6O3/c1-23-15(5-8-20-23)14(10-26-2)22-17-19-7-4-12(21-17)13-9-11(16(24)25)3-6-18-13/h3-9,14H,10H2,1-2H3,(H,24,25)(H,19,21,22)
• InChIKey: SXMUSFWICFTLCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6649847
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.7624638
• LogD (pH = 7.4): -2.2018723
• Log P: 0.79981226
• 摩尔折射率: 106.4608 cm^3
• 极化性: 36.466343 Å^3
• 极化表面积: 115.05 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: 7
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.19
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 7