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

• ChemBase编号: 680501
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12c(nc(nc1CN(C(=O)c1ccc(C#CC(O)(C)C)cc1)CC2)C)N(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C22H26N4O2/c1-15-23-19-14-26(13-11-18(19)20(24-15)25(4)5)21(27)17-8-6-16(7-9-17)10-12-22(2,3)28/h6-9,28H,11,13-14H2,1-5H3
• InChIKey: WPFDVMPFUQKANK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.709607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5513015
• LogD (pH = 7.4): 2.741969
• Log P: 2.7450416
• 摩尔折射率: 109.8654 cm^3
• 极化性: 41.058804 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.47
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4