7-[2-(2,3-dimethylphenoxy)acetyl]-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 854733
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)COc1c(c(ccc1)C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccn1)COc1cccc(c1C)C
• InChI: InChI=1S/C22H22N4O3/c1-14-6-5-8-19(15(14)2)29-13-20(27)26-11-9-16-18(12-26)24-21(25-22(16)28)17-7-3-4-10-23-17/h3-8,10H,9,11-13H2,1-2H3,(H,24,25,28)
• InChIKey: MSCOIPPBBCTARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2,3-dimethylphenoxy)acetyl]-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(2,3-dimethylphenoxy)acetyl]-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2,3-dimethylphenoxy)acetyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.691444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0689628
• LogD (pH = 7.4): 2.0507011
• Log P: 2.069836
• 摩尔折射率: 109.5221 cm^3
• 极化性: 41.250977 Å^3
• 极化表面积: 83.89 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: 2.66
• LOG S: -4.32
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4