7-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 479513
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCc2c(C1)nc[nH]c2=O)C
• InChI: InChI=1S/C14H16N4O3/c1-3-11-17-8(2)12(21-11)14(20)18-5-4-9-10(6-18)15-7-16-13(9)19/h7H,3-6H2,1-2H3,(H,15,16,19)
• InChIKey: AIVDHGRILNMPMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8739807
• LogD (pH = 7.4): -0.8780687
• Log P: -0.8739237
• 摩尔折射率: 75.762 cm^3
• 极化性: 27.75854 Å^3
• 极化表面积: 87.8 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: -1.63
• LOG S: -1.22
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2