2-(2-{[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 767406
• 分子式: C16H14N6O3
• 平均质量: 338.32076
• 单一同位素质量: 338.11273834
• SMILES: n1c(cc(nc1C)CNc1nc(c2cc(C(=O)O)ccn2)ccn1)O
• Canonical SMILES: Oc1cc(CNc2nccc(n2)c2nccc(c2)C(=O)O)nc(n1)C
• InChI: InChI=1S/C16H14N6O3/c1-9-20-11(7-14(23)21-9)8-19-16-18-5-3-12(22-16)13-6-10(15(24)25)2-4-17-13/h2-7H,8H2,1H3,(H,24,25)(H,18,19,22)(H,20,21,23)
• InChIKey: OTQQYFIDGAGEFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• 摩尔折射率: 90.0271 cm^3
• 极化性: 34.11456 Å^3
• 极化表面积: 134.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.666332
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -0.14267959
• LogD (pH = 7.4): -1.6202934
• Log P: 1.432864

Provided by Chembridge

• 极化表面积: 134.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8
• 质子供体: 3
• Log P: -0.65
• LOG S: -2.42