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

• ChemBase编号: 503031
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c12c(nc(nc1CN(C(=O)C(CC(C)C)O)CC2)C)N(C)C
• Canonical SMILES: CC(CC(C(=O)N1CCc2c(C1)nc(nc2N(C)C)C)O)C
• InChI: InChI=1S/C16H26N4O2/c1-10(2)8-14(21)16(22)20-7-6-12-13(9-20)17-11(3)18-15(12)19(4)5/h10,14,21H,6-9H2,1-5H3
• InChIKey: ZUNGYBRUBXBDRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-methyl-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-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxy-4-methylpentan-1-one
• 别名: 1-[4-(dimethylamino)-2-methyl-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): 1.5685289
• LogD (pH = 7.4): 1.7599007
• Log P: 1.7629834
• 摩尔折射率: 87.5598 cm^3
• 极化性: 32.80494 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 1.28
• LOG S: -2.53
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4