4-[7-(2,6-dimethylbenzoyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 859443
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1c(cccc1C)C)CC2
• Canonical SMILES: Cc1cccc(c1C(=O)N1CCc2c(C1)ncnc2N1CCOCC1)C
• InChI: InChI=1S/C20H24N4O2/c1-14-4-3-5-15(2)18(14)20(25)24-7-6-16-17(12-24)21-13-22-19(16)23-8-10-26-11-9-23/h3-5,13H,6-12H2,1-2H3
• InChIKey: SXSRXRPSKXJIGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(2,6-dimethylbenzoyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(2,6-dimethylbenzoyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 7-(2,6-dimethylbenzoyl)-4-(4-morpholinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6875844
• LogD (pH = 7.4): 2.704189
• Log P: 2.704405
• 摩尔折射率: 102.8931 cm^3
• 极化性: 37.756992 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.32
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2