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

• ChemBase编号: 478995
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)C(O)(C)C)CC2)N(C)C
• Canonical SMILES: O=C(C(O)(C)C)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-19(2,25)18(24)23-11-10-14-15(12-23)20-16(21-17(14)22(3)4)13-8-6-5-7-9-13/h5-9,25H,10-12H2,1-4H3
• InChIKey: OQMXOPLJPWECCQ-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-2-methylpropan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxy-2-methylpropan-1-one
• 别名: 1-[4-(dimethylamino)-2-phenyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-methyl-1-oxopropan-2-ol

理论计算性质

JChem

• Acid pKa: 13.303333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6194127
• LogD (pH = 7.4): 2.6534338
• Log P: 2.653886
• 摩尔折射率: 109.3862 cm^3
• 极化性: 37.614525 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.2
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3