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

• ChemBase编号: 314709
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)[C@@H](c1ccccc1)O)CC2)N(C)C
• Canonical SMILES: O[C@@H](C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-26(2)22-18-13-14-27(23(29)20(28)16-9-5-3-6-10-16)15-19(18)24-21(25-22)17-11-7-4-8-12-17/h3-12,20,28H,13-15H2,1-2H3/t20-/m1/s1
• InChIKey: QGSIEZQYGIEPJC-HXUWFJFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7264745
• LogD (pH = 7.4): 3.7605448
• Log P: 3.7610009
• 摩尔折射率: 124.5369 cm^3
• 极化性: 43.525547 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: 2.99
• LOG S: -4.59
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4