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

• ChemBase编号: 335296
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c12c(=O)[nH]c(nc1CNCC2)COc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)OCc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C16H19N3O3/c1-2-21-11-3-5-12(6-4-11)22-10-15-18-14-9-17-8-7-13(14)16(20)19-15/h3-6,17H,2,7-10H2,1H3,(H,18,19,20)
• InChIKey: REDLDWPZGJCXIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethoxyphenoxymethyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(4-ethoxyphenoxymethyl)-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-[(4-ethoxyphenoxy)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): -2.0243914
• LogD (pH = 7.4): -0.31269872
• Log P: 0.25295916
• 摩尔折射率: 82.944 cm^3
• 极化性: 31.868671 Å^3
• 极化表面积: 71.95 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: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -1.8
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5