2-{2-[({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 544384
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c12n(c(cn1)CNc1nc(c3cc(C(=O)O)ccn3)ccn1)cccc2C
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C19H16N6O2/c1-12-3-2-8-25-14(10-22-17(12)25)11-23-19-21-7-5-15(24-19)16-9-13(18(26)27)4-6-20-16/h2-10H,11H2,1H3,(H,26,27)(H,21,23,24)
• InChIKey: VIYDQVKANSWQFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-(2-{[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6657844
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6705411
• LogD (pH = 7.4): -0.24432676
• Log P: 0.7048036
• 摩尔折射率: 101.7633 cm^3
• 极化性: 38.220333 Å^3
• 极化表面积: 105.3 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: 2
• Log P: 2.0
• LOG S: -3.54
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 5