7-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 715490
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C(COc1c(C)cccc1)O)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)C(COc1ccccc1C)O
• InChI: InChI=1S/C18H21N3O4/c1-11-5-3-4-6-16(11)25-10-15(22)18(24)21-8-7-13-14(9-21)19-12(2)20-17(13)23/h3-6,15,22H,7-10H2,1-2H3,(H,19,20,23)
• InChIKey: OSXWPQRNOAIICQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.221861
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.055840164
• LogD (pH = 7.4): 0.050165266
• Log P: 0.055916507
• 摩尔折射率: 92.3769 cm^3
• 极化性: 35.13401 Å^3
• 极化表面积: 91.23 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: 5
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.1
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4