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

• ChemBase编号: 668733
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3cnccc3)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)C
• InChI: InChI=1S/C20H21N5O3/c1-12(2)8-14-9-17(28-24-14)20(27)25-7-5-15-16(11-25)22-18(23-19(15)26)13-4-3-6-21-10-13/h3-4,6,9-10,12H,5,7-8,11H2,1-2H3,(H,22,23,26)
• InChIKey: QENPAYIPRRMYAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.951107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84060425
• LogD (pH = 7.4): 0.8317818
• Log P: 0.842454
• 摩尔折射率: 104.2076 cm^3
• 极化性: 38.30645 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.49
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 4