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

• ChemBase编号: 687856
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(C(=O)N2Cc3c(c(N4CCOCC4)ncn3)CC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCc2c(C1)ncnc2N1CCOCC1)C
• InChI: InChI=1S/C17H21N5O3/c1-11-15(12(2)25-20-11)17(23)22-4-3-13-14(9-22)18-10-19-16(13)21-5-7-24-8-6-21/h10H,3-9H2,1-2H3
• InChIKey: YVTNQENLIATODB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.22
• LOG S: -3.2
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 93.9939 cm^3
• 极化性: 33.833794 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.35620934
• LogD (pH = 7.4): 0.37282315
• Log P: 0.37303922