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

• ChemBase编号: 664689
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)COc1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C21H20N4O4/c1-28-15-3-2-4-16(11-15)29-13-19(26)25-10-7-17-18(12-25)23-20(24-21(17)27)14-5-8-22-9-6-14/h2-6,8-9,11H,7,10,12-13H2,1H3,(H,23,24,27)
• InChIKey: YWTGJQVWIYBAPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.994257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.49454454
• LogD (pH = 7.4): 0.48975348
• Log P: 0.49947158
• 摩尔折射率: 106.2749 cm^3
• 极化性: 40.25588 Å^3
• 极化表面积: 93.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.21
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 5