1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxy-4-methylpentan-1-one

• ChemBase编号: 635725
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)C(CC(C)C)O)CC2)N(C)C
• Canonical SMILES: CC(CC(C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)O)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)12-18(26)21(27)25-11-10-16-17(13-25)22-19(23-20(16)24(3)4)15-8-6-5-7-9-15/h5-9,14,18,26H,10-13H2,1-4H3
• InChIKey: MSRWIJPSWLGOFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxy-4-methylpentan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxy-4-methylpentan-1-one
• 别名: 1-[4-(dimethylamino)-2-phenyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-4-methyl-1-oxo-2-pentanol

理论计算性质

JChem

• Acid pKa: 13.1621475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5718071
• LogD (pH = 7.4): 3.6058702
• Log P: 3.606323
• 摩尔折射率: 118.3465 cm^3
• 极化性: 41.298756 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.31
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5