4-(2-methyl-1H-imidazol-1-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one

• ChemBase编号: 569223
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCCn1c(ncc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CCCn1ccnc1C
• InChI: InChI=1S/C19H26N6O2/c1-15-20-5-8-23(15)6-2-3-18(26)25-7-4-16-17(13-25)21-14-22-19(16)24-9-11-27-12-10-24/h5,8,14H,2-4,6-7,9-13H2,1H3
• InChIKey: QCKSDFILKPYMNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
• 别名: 7-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-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): -0.7778349
• LogD (pH = 7.4): 0.006624465
• Log P: 0.25190744
• 摩尔折射率: 103.3857 cm^3
• 极化性: 38.57471 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.81
• LOG S: -2.52
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5