1-[4-oxo-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione

• ChemBase编号: 361948
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)C(=O)N1CCCC1)CC2
• Canonical SMILES: O=C(C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)N1CCCC1
• InChI: InChI=1S/C18H19N5O3/c24-16-13-5-9-23(18(26)17(25)22-7-1-2-8-22)11-14(13)20-15(21-16)12-4-3-6-19-10-12/h3-4,6,10H,1-2,5,7-9,11H2,(H,20,21,24)
• InChIKey: IDCBVSMHKZPBHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-oxo-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• IUPAC传统名: 1-[4-oxo-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• 别名: 7-[oxo(pyrrolidin-1-yl)acetyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.951106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8558093
• LogD (pH = 7.4): -0.8646318
• Log P: -0.8539596
• 摩尔折射率: 94.8011 cm^3
• 极化性: 35.34679 Å^3
• 极化表面积: 94.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.45
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 2