2-amino-6-[2-(1H-indol-6-yl)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 5179
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: Nc1nc(cc(=O)[nH]1)CCc1ccc2cc[nH]c2c1
• Canonical SMILES: O=c1cc(CCc2ccc3c(c2)[nH]cc3)nc([nH]1)N
• InChI: InChI=1S/C14H14N4O/c15-14-17-11(8-13(19)18-14)4-2-9-1-3-10-5-6-16-12(10)7-9/h1,3,5-8,16H,2,4H2,(H3,15,17,18,19)
• InChIKey: VRAZIAJSKFRSIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-[2-(1H-indol-6-yl)ethyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-[2-(1H-indol-6-yl)ethyl]-3H-pyrimidin-4-one
• 别名: 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one

登记号

• PubChem SID: 99444006; 160968609
• PubChem CID: 11651760

理论计算性质

JChem

• Acid pKa: 11.445704
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5814139
• LogD (pH = 7.4): 1.6157752
• Log P: 1.616267
• 摩尔折射率: 74.2741 cm^3
• 极化性: 28.60501 Å^3
• 极化表面积: 83.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.45
• LOG S: -3.3
• 溶解度: 1.29e-01 g/l

详细说明

DrugBank - DB07535

Drug information: experimental