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

• ChemBase编号: 384965
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(Cc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CN(c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C16H16N6O2/c1-21(9-11-8-19-22(2)10-11)16-18-6-4-13(20-16)14-7-12(15(23)24)3-5-17-14/h3-8,10H,9H2,1-2H3,(H,23,24)
• InChIKey: BWLXGHLECYBNCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6514168
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.060073107
• LogD (pH = 7.4): -1.499488
• Log P: 1.5404011
• 摩尔折射率: 100.1044 cm^3
• 极化性: 33.916634 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.73
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5