7-[2-(2,2,2-trifluoro-1-phenylethoxy)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 685122
• 分子式: C17H16F3N3O3
• 平均质量: 367.3224496
• 单一同位素质量: 367.11437605
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)COC(C(F)(F)F)c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)COC(C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C17H16F3N3O3/c18-17(19,20)15(11-4-2-1-3-5-11)26-9-14(24)23-7-6-12-13(8-23)21-10-22-16(12)25/h1-5,10,15H,6-9H2,(H,21,22,25)
• InChIKey: LOEAENALIVWJFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2,2,2-trifluoro-1-phenylethoxy)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(2,2,2-trifluoro-1-phenylethoxy)acetyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2,2,2-trifluoro-1-phenylethoxy)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0201987
• LogD (pH = 7.4): 1.0161086
• Log P: 1.0202534
• 摩尔折射率: 87.0318 cm^3
• 极化性: 32.131115 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.05
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4