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

• ChemBase编号: 734465
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(C(=O)N2Cc3c(c(N4CCOCC4)ncn3)CC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C18H23N5O3/c1-2-3-13-10-15(21-26-13)18(24)23-5-4-14-16(11-23)19-12-20-17(14)22-6-8-25-9-7-22/h10,12H,2-9,11H2,1H3
• InChIKey: CGYRUERMOSITCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(5-propyl-1,2-oxazole-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(5-propyl-1,2-oxazole-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 4-morpholin-4-yl-7-[(5-propylisoxazol-3-yl)carbonyl]-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): 1.5777907
• LogD (pH = 7.4): 1.5943944
• Log P: 1.5946105
• 摩尔折射率: 98.1554 cm^3
• 极化性: 35.741337 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: 1.01
• LOG S: -2.67
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 4