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

• ChemBase编号: 706475
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N2Cc3c(c(N4CCOCC4)ncn3)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1)C
• InChI: InChI=1S/C19H25N5O3/c1-13(2)9-14-10-17(27-22-14)19(25)24-4-3-15-16(11-24)20-12-21-18(15)23-5-7-26-8-6-23/h10,12-13H,3-9,11H2,1-2H3
• InChIKey: UXEHPVOIRZAXDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5087825
• LogD (pH = 7.4): 1.5253867
• Log P: 1.5256026
• 摩尔折射率: 102.4982 cm^3
• 极化性: 37.569138 Å^3
• 极化表面积: 84.59 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: 0
• Log P: -0.75
• LOG S: -2.58
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 4