N-(2-{2,4-diaminopyrido[2,3-d]pyrimidin-7-yl}-2-methylpropyl)-4-phenoxybenzamide

• ChemBase编号: 4694
• 分子式: C24H24N6O2
• 平均质量: 428.48636
• 单一同位素质量: 428.19607404
• SMILES: c1cc(C(=O)NCC(c2ccc3c(nc(nc3n2)N)N)(C)C)ccc1Oc1ccccc1
• Canonical SMILES: Nc1nc(N)c2c(n1)nc(cc2)C(CNC(=O)c1ccc(cc1)Oc1ccccc1)(C)C
• InChI: InChI=1S/C24H24N6O2/c1-24(2,19-13-12-18-20(25)29-23(26)30-21(18)28-19)14-27-22(31)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,27,31)(H4,25,26,28,29,30)
• InChIKey: FDJWFDQRPKKBFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2,4-diaminopyrido[2,3-d]pyrimidin-7-yl}-2-methylpropyl)-4-phenoxybenzamide
• IUPAC传统名: N-(2-{2,4-diaminopyrido[2,3-d]pyrimidin-7-yl}-2-methylpropyl)-4-phenoxybenzamide
• 别名: N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide

登记号

• PubChem SID: 160968126; 99443512
• PubChem CID: 25023705

理论计算性质

JChem

• Acid pKa: 14.8937435
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.847352
• LogD (pH = 7.4): 3.86413
• Log P: 3.8643482
• 摩尔折射率: 125.9579 cm^3
• 极化性: 46.874187 Å^3
• 极化表面积: 129.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.8
• LOG S: -4.87
• 溶解度: 5.79e-03 g/l

详细说明

DrugBank - DB07041

Drug information: experimental