2-[2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 495509
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C17H18N6O3/c1-23(9-12-8-13(10-26-2)22-21-12)17-19-6-4-14(20-17)15-7-11(16(24)25)3-5-18-15/h3-8H,9-10H2,1-2H3,(H,21,22)(H,24,25)
• InChIKey: QTHCFZOPIHQMGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6465247
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.30647427
• LogD (pH = 7.4): -1.7459462
• Log P: 1.3122753
• 摩尔折射率: 95.8108 cm^3
• 极化性: 36.541004 Å^3
• 极化表面积: 117.12 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: 1.24
• LOG S: -2.84
• 极化表面积: 117.12 Å^2
• 可自由旋转的化学键: 7