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

• ChemBase编号: 781241
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1noc(c1)C(C)C)CC2
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C15H18N4O3/c1-8(2)13-6-11(18-22-13)15(21)19-5-4-10-12(7-19)16-9(3)17-14(10)20/h6,8H,4-5,7H2,1-3H3,(H,16,17,20)
• InChIKey: QVEYNBKSUHALQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.222159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19528908
• LogD (pH = 7.4): 0.18961726
• Log P: 0.19536398
• 摩尔折射率: 81.2218 cm^3
• 极化性: 29.659615 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: -0.4
• LOG S: -2.37
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2