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

• ChemBase编号: 656414
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)c1noc(c1)c1ccccc1)CC2
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C21H20N4O3/c26-20-15-8-9-25(12-17(15)22-19(23-20)10-13-6-7-13)21(27)16-11-18(28-24-16)14-4-2-1-3-5-14/h1-5,11,13H,6-10,12H2,(H,22,23,26)
• InChIKey: IUUKQJGNBMOISQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.187717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6438502
• LogD (pH = 7.4): 1.6377149
• Log P: 1.6439316
• 摩尔折射率: 104.0645 cm^3
• 极化性: 39.87972 Å^3
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.86
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 4