4-{5-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 732156
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c(nc(nc1CN(C(=O)c1oc(C#CC(O)(C)C)cc1)CC2)C)N(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C20H24N4O3/c1-13-21-16-12-24(11-9-15(16)18(22-13)23(4)5)19(25)17-7-6-14(27-17)8-10-20(2,3)26/h6-7,26H,9,11-12H2,1-5H3
• InChIKey: DCQKRARTFWQVEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{5-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-2-furyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.583848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4826953
• LogD (pH = 7.4): 1.6731949
• Log P: 1.6762652
• 摩尔折射率: 102.1338 cm^3
• 极化性: 37.974285 Å^3
• 极化表面积: 82.7 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: 1
• Log P: 1.74
• LOG S: -3.37
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4