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

• ChemBase编号: 763308
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)COc1c(O)cccc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)N(C)C)COc1ccccc1O
• InChI: InChI=1S/C19H25N5O3/c1-22(2)18-13-9-10-24(11-14(13)20-19(21-18)23(3)4)17(26)12-27-16-8-6-5-7-15(16)25/h5-8,25H,9-12H2,1-4H3
• InChIKey: HSNKPRGXYYWPAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-hydroxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-hydroxyphenoxy)ethanone
• 别名: 2-{2-[2,4-bis(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethoxy}phenol

理论计算性质

JChem

• Acid pKa: 9.925781
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4951751
• LogD (pH = 7.4): 2.0267956
• Log P: 2.0420566
• 摩尔折射率: 105.3833 cm^3
• 极化性: 38.766212 Å^3
• 极化表面积: 82.03 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.45
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5