3-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3,4-dihydropteridin-4-one

• ChemBase编号: 656338
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: n1(c(=O)c2c(nc1)nccn2)CC(c1c(F)cccc1)N1CCCC1
• Canonical SMILES: Fc1ccccc1C(N1CCCC1)Cn1cnc2c(c1=O)nccn2
• InChI: InChI=1S/C18H18FN5O/c19-14-6-2-1-5-13(14)15(23-9-3-4-10-23)11-24-12-22-17-16(18(24)25)20-7-8-21-17/h1-2,5-8,12,15H,3-4,9-11H2
• InChIKey: UEACRIAUNDGKQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.0065929834
• LogD (pH = 7.4): 1.565761
• Log P: 1.844765
• 摩尔折射率: 93.4831 cm^3
• 极化性: 34.33355 Å^3
• 极化表面积: 61.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.51
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4