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

• ChemBase编号: 546443
• 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)Cc1c(O)cccc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)Cc1ccccc1O
• InChI: InChI=1S/C23H24N4O2/c1-26(2)23-18-12-13-27(21(29)14-17-10-6-7-11-20(17)28)15-19(18)24-22(25-23)16-8-4-3-5-9-16/h3-11,28H,12-15H2,1-2H3
• InChIKey: GOTHYJNIRSFTTP-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-(2-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-hydroxyphenyl)ethanone
• 别名: 2-{2-[4-(dimethylamino)-2-phenyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.28611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.154959
• LogD (pH = 7.4): 4.183526
• Log P: 4.1895638
• 摩尔折射率: 125.1796 cm^3
• 极化性: 43.51385 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: 2.81
• LOG S: -3.85
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4