4-{7-[2-(dimethylamino)butanoyl]-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide

• ChemBase编号: 775784
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(C(=O)C(N(C)C)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N)N(C)C
• InChI: InChI=1S/C20H25N5O3/c1-4-16(24(2)3)20(28)25-10-9-14-15(11-25)22-18(23-19(14)27)13-7-5-12(6-8-13)17(21)26/h5-8,16H,4,9-11H2,1-3H3,(H2,21,26)(H,22,23,27)
• InChIKey: WBBCIAVEDFBUBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[2-(dimethylamino)butanoyl]-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide
• IUPAC传统名: 4-{7-[2-(dimethylamino)butanoyl]-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide
• 别名: 4-{7-[2-(dimethylamino)butanoyl]-4-oxo-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl}benzamide

理论计算性质

JChem

• Acid pKa: 9.045861
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3355012
• LogD (pH = 7.4): -0.57473797
• Log P: -0.11095268
• 摩尔折射率: 107.5318 cm^3
• 极化性: 40.083206 Å^3
• 极化表面积: 108.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -3.11
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 5