4-(4-oxo-7-{spiro[2.3]hexane-1-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide

• ChemBase编号: 318957
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(C(=O)C1C3(C1)CCC3)CC2
• Canonical SMILES: O=C(C1CC21CCC2)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C21H22N4O3/c22-17(26)12-2-4-13(5-3-12)18-23-16-11-25(9-6-14(16)19(27)24-18)20(28)15-10-21(15)7-1-8-21/h2-5,15H,1,6-11H2,(H2,22,26)(H,23,24,27)
• InChIKey: AQWWAKXBVBJWPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-oxo-7-{spiro[2.3]hexane-1-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• IUPAC传统名: 4-(4-oxo-7-{spiro[2.3]hexane-1-carbonyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• 别名: 4-[4-oxo-7-(spiro[2.3]hex-1-ylcarbonyl)-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

理论计算性质

JChem

• Acid pKa: 8.996569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.55613095
• LogD (pH = 7.4): 0.54665077
• Log P: 0.5562572
• 摩尔折射率: 104.3066 cm^3
• 极化性: 38.949688 Å^3
• 极化表面积: 104.86 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: 2
• Log P: 1.71
• LOG S: -3.42
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 3