3-(4-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 521874
• 分子式: C18H15N3O3
• 平均质量: 321.33
• 单一同位素质量: 321.11134136
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1Cc2c(C(C1)O)cccc2
• Canonical SMILES: OC1CN(Cc2c1cccc2)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C18H15N3O3/c22-15-11-20(10-12-5-1-2-6-13(12)15)17(23)14-9-19-16-7-3-4-8-21(16)18(14)24/h1-9,15,22H,10-11H2
• InChIKey: WFBGDQABLPQOSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-(4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-[(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 14.034036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.611084
• LogD (pH = 7.4): 0.6110843
• Log P: 0.61108434
• 摩尔折射率: 89.7487 cm^3
• 极化性: 33.284622 Å^3
• 极化表面积: 73.21 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: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -1.94
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 1