2-amino-7-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 372714
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)C(c1c(F)cccc1)N(C)C)CC2
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCc2c(C1)nc([nH]c2=O)N)C
• InChI: InChI=1S/C17H20FN5O2/c1-22(2)14(10-5-3-4-6-12(10)18)16(25)23-8-7-11-13(9-23)20-17(19)21-15(11)24/h3-6,14H,7-9H2,1-2H3,(H3,19,20,21,24)
• InChIKey: KCPSGDHUAZVQGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-[(dimethylamino)(2-fluorophenyl)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.832261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6855405
• LogD (pH = 7.4): 0.14993213
• Log P: 0.19798823
• 摩尔折射率: 92.1381 cm^3
• 极化性: 34.40832 Å^3
• 极化表面积: 91.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.1
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 3