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

• ChemBase编号: 690782
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)Cc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C21H20N4O3/c1-28-18-8-3-2-6-14(18)12-19(26)25-11-9-15-17(13-25)23-20(24-21(15)27)16-7-4-5-10-22-16/h2-8,10H,9,11-13H2,1H3,(H,23,24,27)
• InChIKey: ZTDUVIQHPRRTLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2-methoxyphenyl)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-methoxyphenyl)acetyl]-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2-methoxyphenyl)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: 8.691445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2018849
• LogD (pH = 7.4): 1.1836233
• Log P: 1.2027582
• 摩尔折射率: 104.6627 cm^3
• 极化性: 39.560818 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: 2.01
• LOG S: -3.66
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4