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

• ChemBase编号: 474938
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)c1noc(c1)C)CC2
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C17H15N5O3/c1-10-8-13(21-25-10)17(24)22-7-4-12-14(9-22)19-15(20-16(12)23)11-2-5-18-6-3-11/h2-3,5-6,8H,4,7,9H2,1H3,(H,19,20,23)
• InChIKey: VJQZHMJSVMUZTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(5-methyl-3-isoxazolyl)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): -0.060555954
• LogD (pH = 7.4): -0.06534741
• Log P: -0.055629235
• 摩尔折射率: 90.7398 cm^3
• 极化性: 32.817238 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.3
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 2