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

• ChemBase编号: 338182
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)COc1c(Cl)cccc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)COc1ccccc1Cl
• InChI: InChI=1S/C17H19ClN4O3/c1-21(2)17-19-13-9-22(8-7-11(13)16(24)20-17)15(23)10-25-14-6-4-3-5-12(14)18/h3-6H,7-10H2,1-2H3,(H,19,20,24)
• InChIKey: UHFZXUZTUDVORQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8664785
• LogD (pH = 7.4): 0.8781691
• Log P: 0.8878921
• 摩尔折射率: 94.971 cm^3
• 极化性: 35.80492 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.13
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4