3-[2-(2-methyl-1H-indol-3-yl)ethyl]-3,4-dihydropteridin-4-one

• ChemBase编号: 722044
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: c1(=O)c2c(ncn1CCc1c([nH]c3c1cccc3)C)nccn2
• Canonical SMILES: Cc1[nH]c2c(c1CCn1cnc3c(c1=O)nccn3)cccc2
• InChI: InChI=1S/C17H15N5O/c1-11-12(13-4-2-3-5-14(13)21-11)6-9-22-10-20-16-15(17(22)23)18-7-8-19-16/h2-5,7-8,10,21H,6,9H2,1H3
• InChIKey: WDWWVYGMTXRLJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methyl-1H-indol-3-yl)ethyl]-3,4-dihydropteridin-4-one
• IUPAC传统名: 3-[2-(2-methyl-1H-indol-3-yl)ethyl]pteridin-4-one
• 别名: 3-[2-(2-methyl-1H-indol-3-yl)ethyl]pteridin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 16.35405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8048383
• LogD (pH = 7.4): 1.8048385
• Log P: 1.8048385
• 摩尔折射率: 89.0276 cm^3
• 极化性: 33.442646 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3