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

• ChemBase编号: 568595
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1cc(OC(C)C)ccc1)CC2
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)N1CCc2c(C1)nc[nH]c2=O)C
• InChI: InChI=1S/C17H19N3O3/c1-11(2)23-13-5-3-4-12(8-13)17(22)20-7-6-14-15(9-20)18-10-19-16(14)21/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,18,19,21)
• InChIKey: HTFCVVZICUHXOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92486703
• LogD (pH = 7.4): 0.92077976
• Log P: 0.92492473
• 摩尔折射率: 87.1466 cm^3
• 极化性: 32.510525 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.54
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3