2-[2-(butan-2-yl)phenoxy]-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 485083
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(ncnc1CN(C(=O)COc1c(C(CC)C)cccc1)CC2)N(C)C
• Canonical SMILES: CCC(c1ccccc1OCC(=O)N1CCc2c(C1)ncnc2N(C)C)C
• InChI: InChI=1S/C21H28N4O2/c1-5-15(2)16-8-6-7-9-19(16)27-13-20(26)25-11-10-17-18(12-25)22-14-23-21(17)24(3)4/h6-9,14-15H,5,10-13H2,1-4H3
• InChIKey: SWBFUWMWRUSXNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(butan-2-yl)phenoxy]-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-[2-(sec-butyl)phenoxy]ethanone
• 别名: 7-[(2-sec-butylphenoxy)acetyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.524893
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.227514
• LogD (pH = 7.4): 3.2481008
• Log P: 3.2483697
• 摩尔折射率: 107.8196 cm^3
• 极化性: 40.598145 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.64
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6