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

• ChemBase编号: 763053
• 分子式: C20H17ClN4O3
• 平均质量: 396.82698
• 单一同位素质量: 396.0989181
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)COc1c(Cl)cccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccn1)COc1ccccc1Cl
• InChI: InChI=1S/C20H17ClN4O3/c21-14-5-1-2-7-17(14)28-12-18(26)25-10-8-13-16(11-25)23-19(24-20(13)27)15-6-3-4-9-22-15/h1-7,9H,8,10-12H2,(H,23,24,27)
• InChIKey: IHGPFTIAEGBADI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2-chlorophenoxy)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-chlorophenoxy)acetyl]-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2-chlorophenoxy)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): 1.6461647
• LogD (pH = 7.4): 1.627903
• Log P: 1.6470379
• 摩尔折射率: 104.2445 cm^3
• 极化性: 39.645515 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: 2.28
• LOG S: -4.04
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4