2-(4-{[methyl(2-phenoxyethyl)amino]methyl}phenyl)-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase编号: 697031
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: [nH]1c(nc2c(c1=O)CNCC2)c1ccc(CN(CCOc2ccccc2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc2CCNCc2c(=O)[nH]1)CCOc1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-27(13-14-29-19-5-3-2-4-6-19)16-17-7-9-18(10-8-17)22-25-21-11-12-24-15-20(21)23(28)26-22/h2-10,24H,11-16H2,1H3,(H,25,26,28)
• InChIKey: RUWFRTNERAVLEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.211257
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5248194
• LogD (pH = 7.4): -0.08666545
• Log P: 1.6228373
• 摩尔折射率: 115.6459 cm^3
• 极化性: 44.13594 Å^3
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.87
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7