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

• ChemBase编号: 825793
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: c12c(nc(nc1CN(C(=O)C(c1c(F)cccc1)N(C)C)CC2)C)N(C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCc2c(C1)nc(nc2N(C)C)C)C
• InChI: InChI=1S/C20H26FN5O/c1-13-22-17-12-26(11-10-15(17)19(23-13)25(4)5)20(27)18(24(2)3)14-8-6-7-9-16(14)21/h6-9,18H,10-12H2,1-5H3
• InChIKey: XPQFSLRPKBFFSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-fluorophenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-fluorophenyl)ethanone
• 别名: 7-[(dimethylamino)(2-fluorophenyl)acetyl]-N,N,2-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6908069
• LogD (pH = 7.4): 2.7204075
• Log P: 2.7574444
• 摩尔折射率: 105.6934 cm^3
• 极化性: 39.26881 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 2.42
• LOG S: -3.98
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4