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

• ChemBase编号: 790363
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3ccncc3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C18H17N5O3/c1-2-14-15(20-10-26-14)18(25)23-8-5-12-13(9-23)21-16(22-17(12)24)11-3-6-19-7-4-11/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,21,22,24)
• InChIKey: YPNRQKQDUAZOII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.994253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.03931237
• LogD (pH = 7.4): 0.034520965
• Log P: 0.04423915
• 摩尔折射率: 94.5312 cm^3
• 极化性: 34.64273 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.89
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 3