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

• ChemBase编号: 437836
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1ccc(N(CC)CC)cc1)CC2
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)N1CCc2c(C1)nc([nH]c2=O)C)CC
• InChI: InChI=1S/C19H24N4O2/c1-4-22(5-2)15-8-6-14(7-9-15)19(25)23-11-10-16-17(12-23)20-13(3)21-18(16)24/h6-9H,4-5,10-12H2,1-3H3,(H,20,21,24)
• InChIKey: DXPJFPGWFONHLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.222165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1523057
• LogD (pH = 7.4): 1.1734723
• Log P: 1.1795715
• 摩尔折射率: 99.9323 cm^3
• 极化性: 36.63881 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.29
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4