2-ethoxy-5-{2-[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]pyrimidin-4-yl}benzoic acid

• ChemBase编号: 342906
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: n12c(nc(c1)CNc1nc(c3cc(C(=O)O)c(cc3)OCC)ccn1)ccc(c2)C
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C22H21N5O3/c1-3-30-19-6-5-15(10-17(19)21(28)29)18-8-9-23-22(26-18)24-11-16-13-27-12-14(2)4-7-20(27)25-16/h4-10,12-13H,3,11H2,1-2H3,(H,28,29)(H,23,24,26)
• InChIKey: WLULPWRXPKKYHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{2-[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]pyrimidin-4-yl}benzoic acid
• IUPAC传统名: 2-ethoxy-5-{2-[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]pyrimidin-4-yl}benzoic acid
• 别名: 2-ethoxy-5-(2-{[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]amino}pyrimidin-4-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3656495
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.401531
• LogD (pH = 7.4): 0.3709895
• Log P: 1.4301068
• 摩尔折射率: 115.1043 cm^3
• 极化性: 43.462044 Å^3
• 极化表面积: 101.64 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: 6
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.91
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 7