2-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxo-N-(propan-2-yl)acetamide

• ChemBase编号: 410274
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)C(=O)NC(C)C)CC2)N(C)C
• Canonical SMILES: CC(NC(=O)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)C
• InChI: InChI=1S/C20H25N5O2/c1-13(2)21-19(26)20(27)25-11-10-15-16(12-25)22-17(23-18(15)24(3)4)14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,21,26)
• InChIKey: ZFTLHTFQNOAASO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxo-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-N-isopropyl-2-oxoacetamide
• 别名: 2-[4-(dimethylamino)-2-phenyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-N-isopropyl-2-oxoacetamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.7020442
• LogD (pH = 7.4): 2.7360775
• Log P: 2.7365305
• 摩尔折射率: 116.158 cm^3
• 极化性: 40.046852 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.901569
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 1.41
• LOG S: -3.08
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1