3-(3,4-dimethylphenyl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one

• ChemBase编号: 682702
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCc1cc(c(cc1)C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H28N4O2/c1-16-3-4-18(13-17(16)2)5-6-21(27)26-8-7-19-20(14-26)23-15-24-22(19)25-9-11-28-12-10-25/h3-4,13,15H,5-12,14H2,1-2H3
• InChIKey: DMWKNKFXWRSBJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethylphenyl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• IUPAC传统名: 3-(3,4-dimethylphenyl)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• 别名: 7-[3-(3,4-dimethylphenyl)propanoyl]-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): 3.1123064
• LogD (pH = 7.4): 3.128923
• Log P: 3.1291392
• 摩尔折射率: 111.5455 cm^3
• 极化性: 41.64986 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.81
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4