2-(4-fluorophenyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 550586
• 分子式: C13H12FN3O
• 平均质量: 245.2522832
• 单一同位素质量: 245.09644024
• SMILES: [nH]1c(nc2c(c1=O)CCNC2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C13H12FN3O/c14-9-3-1-8(2-4-9)12-16-11-7-15-6-5-10(11)13(18)17-12/h1-4,15H,5-7H2,(H,16,17,18)
• InChIKey: IHPPKZOLQWCFCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(4-fluorophenyl)-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.891459
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7404047
• LogD (pH = 7.4): -0.033089414
• Log P: 0.46481967
• 摩尔折射率: 66.657 cm^3
• 极化性: 24.647417 Å^3
• 极化表面积: 53.49 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -2.88
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1