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

• ChemBase编号: 599813
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1oc(C#CC(O)(C)C)cc1)CC2)N(C)C
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C19H22N4O4/c1-19(2,26)9-7-12-5-6-15(27-12)17(25)23-10-8-13-14(11-23)20-18(22(3)4)21-16(13)24/h5-6,26H,8,10-11H2,1-4H3,(H,20,21,24)
• InChIKey: GATKCZPIEXERKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006274
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.025934359
• LogD (pH = 7.4): -0.0048607993
• Log P: 0.0050119925
• 摩尔折射率: 98.6478 cm^3
• 极化性: 36.791283 Å^3
• 极化表面积: 98.38 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: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.81
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 4