2-{2-[(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 707135
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: n12c(nc(c1)CCNc1nc(c3cc(C(=O)O)ccn3)ccn1)cccc2
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H16N6O2/c26-18(27)13-4-7-20-16(11-13)15-6-9-22-19(24-15)21-8-5-14-12-25-10-2-1-3-17(25)23-14/h1-4,6-7,9-12H,5,8H2,(H,26,27)(H,21,22,24)
• InChIKey: GRNOQTKXEDNGDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.675884
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.1080684
• LogD (pH = 7.4): -0.8356785
• Log P: 0.14709163
• 摩尔折射率: 101.0218 cm^3
• 极化性: 38.224415 Å^3
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.49
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 6