3-[(5-fluoro-1H-indol-2-yl)methyl]-3H,4H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 542186
• 分子式: C16H11FN4O
• 平均质量: 294.2831432
• 单一同位素质量: 294.09168921
• SMILES: n1(c(=O)c2c(nc1)cncc2)Cc1[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)Cn1cnc2c(c1=O)ccnc2
• InChI: InChI=1S/C16H11FN4O/c17-11-1-2-14-10(5-11)6-12(20-14)8-21-9-19-15-7-18-4-3-13(15)16(21)22/h1-7,9,20H,8H2
• InChIKey: UMKDREURQFOEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-fluoro-1H-indol-2-yl)methyl]-3H,4H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 3-[(5-fluoro-1H-indol-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-one
• 别名: 3-[(5-fluoro-1H-indol-2-yl)methyl]pyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.711861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6162045
• LogD (pH = 7.4): 1.6166775
• Log P: 1.6166836
• 摩尔折射率: 81.4322 cm^3
• 极化性: 30.375162 Å^3
• 极化表面积: 61.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.63
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2