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

• ChemBase编号: 576974
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: c1(noc(c1)C1CC1)C(=O)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: O=C(c1noc(c1)C1CC1)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C14H14N4O3/c19-13-9-3-4-18(6-11(9)15-7-16-13)14(20)10-5-12(21-17-10)8-1-2-8/h5,7-8H,1-4,6H2,(H,15,16,19)
• InChIKey: XOKXYDHOTRKALN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(5-cyclopropylisoxazol-3-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): -0.31711608
• LogD (pH = 7.4): -0.32120556
• Log P: -0.31706062
• 摩尔折射率: 74.9291 cm^3
• 极化性: 27.125784 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: -1.29
• LOG S: -1.5
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2