2-amino-7-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 781048
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1ccc(C#CC(O)(C)C)cc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C19H20N4O3/c1-19(2,26)9-7-12-3-5-13(6-4-12)17(25)23-10-8-14-15(11-23)21-18(20)22-16(14)24/h3-6,26H,8,10-11H2,1-2H3,(H3,20,21,22,24)
• InChIKey: QFBSCRCOZHXSHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.080926
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.46739498
• LogD (pH = 7.4): 0.47698638
• Log P: 0.48517877
• 摩尔折射率: 96.3101 cm^3
• 极化性: 36.175484 Å^3
• 极化表面积: 108.02 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: 3
• Log P: 0.99
• LOG S: -2.62
• 极化表面积: 112.31 Å^2
• 可自由旋转的化学键: 3