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

• ChemBase编号: 608962
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)C1OCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)C1CCCO1
• InChI: InChI=1S/C18H19N3O3/c22-17-13-8-9-21(18(23)15-7-4-10-24-15)11-14(13)19-16(20-17)12-5-2-1-3-6-12/h1-3,5-6,15H,4,7-11H2,(H,19,20,22)
• InChIKey: FVVDUAXHUAWSHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80142045
• LogD (pH = 7.4): 0.79214185
• Log P: 0.8015439
• 摩尔折射率: 89.7462 cm^3
• 极化性: 33.841843 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.57
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 2