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

• ChemBase编号: 557616
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(noc(c1)C1CC1)C(=O)N1Cc2c(c(N3CCOCC3)ncn2)CC1
• Canonical SMILES: O=C(c1noc(c1)C1CC1)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C18H21N5O3/c24-18(14-9-16(26-21-14)12-1-2-12)23-4-3-13-15(10-23)19-11-20-17(13)22-5-7-25-8-6-22/h9,11-12H,1-8,10H2
• InChIKey: OSZGSNKJWUKZON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 7-[(5-cyclopropylisoxazol-3-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): 1.034469
• LogD (pH = 7.4): 1.0510727
• Log P: 1.0512887
• 摩尔折射率: 96.2238 cm^3
• 极化性: 35.028336 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: -1.37
• LOG S: -1.93
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 3