1-[4-({[3-(difluoromethoxy)phenyl]methyl}amino)-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 340479
• 分子式: C19H23F2N5O2
• 平均质量: 391.4150264
• 单一同位素质量: 391.18198144
• SMILES: n1c(nc2c(c1NCc1cc(OC(F)F)ccc1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: FC(Oc1cccc(c1)CNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C)F
• InChI: InChI=1S/C19H23F2N5O2/c1-12(27)26-8-7-15-16(11-26)23-19(25(2)3)24-17(15)22-10-13-5-4-6-14(9-13)28-18(20)21/h4-6,9,18H,7-8,10-11H2,1-3H3,(H,22,23,24)
• InChIKey: YIYJGUOBSMNZIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[3-(difluoromethoxy)phenyl]methyl}amino)-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[3-(difluoromethoxy)phenyl]methyl}amino)-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-[3-(difluoromethoxy)benzyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 18.604
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1233628
• LogD (pH = 7.4): 2.6722558
• Log P: 2.6870127
• 摩尔折射率: 104.2902 cm^3
• 极化性: 37.645622 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.59
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5