2-(3-methyl-1,2-oxazol-5-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 617146
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)Cc1onc(c1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)Cc1onc(c1)C
• InChI: InChI=1S/C17H21N5O3/c1-12-8-13(25-20-12)9-16(23)22-3-2-14-15(10-22)18-11-19-17(14)21-4-6-24-7-5-21/h8,11H,2-7,9-10H2,1H3
• InChIKey: ALZZGRMTFFAYSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-[(3-methylisoxazol-5-yl)acetyl]-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): 0.056807082
• LogD (pH = 7.4): 0.073428236
• Log P: 0.07364441
• 摩尔折射率: 92.7731 cm^3
• 极化性: 34.105965 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.33
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 3