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

• ChemBase编号: 650497
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c12c(=O)[nH]c(nc1CNCC2)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C15H17N3O3/c1-20-10-2-4-11(5-3-10)21-9-14-17-13-8-16-7-6-12(13)15(19)18-14/h2-5,16H,6-9H2,1H3,(H,17,18,19)
• InChIKey: UZMJCBNVXIHJSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.014671
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3811996
• LogD (pH = 7.4): -0.66950667
• Log P: -0.10384881
• 摩尔折射率: 78.1954 cm^3
• 极化性: 30.031635 Å^3
• 极化表面积: 71.95 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: 2
• Log P: 1.83
• LOG S: -2.86
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4