7-(2,5-dihydro-1H-pyrrol-1-yl)-6-phenylpyrido[2,3-d]pyrimidin-2-amine

• ChemBase编号: 5773
• 分子式: C17H15N5
• 平均质量: 289.3345
• 单一同位素质量: 289.13274551
• SMILES: Nc1ncc2cc(c(nc2n1)N1CC=CC1)c1ccccc1
• Canonical SMILES: Nc1ncc2c(n1)nc(c(c2)c1ccccc1)N1CC=CC1
• InChI: InChI=1S/C17H15N5/c18-17-19-11-13-10-14(12-6-2-1-3-7-12)16(20-15(13)21-17)22-8-4-5-9-22/h1-7,10-11H,8-9H2,(H2,18,19,20,21)
• InChIKey: QFWNOFXQNCLFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,5-dihydro-1H-pyrrol-1-yl)-6-phenylpyrido[2,3-d]pyrimidin-2-amine
• IUPAC传统名: 7-(2,5-dihydropyrrol-1-yl)-6-phenylpyrido[2,3-d]pyrimidin-2-amine
• 别名: 7-(2,5-dihydropyrrol-1-yl)-6-phenyl-pyrido[6,5-d]pyrimidin-2-amine

登记号

• PubChem SID: 160969200; 99444617
• PubChem CID: 46937128

理论计算性质

JChem

• Acid pKa: 15.824443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0490687
• LogD (pH = 7.4): 3.0871627
• Log P: 3.0876722
• 摩尔折射率: 91.0907 cm^3
• 极化性: 34.156063 Å^3
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.28
• LOG S: -3.12
• 溶解度: 2.22e-01 g/l

详细说明

DrugBank - DB08146

Drug information: experimental