7-[5-(hydroxymethyl)furan-2-carbonyl]-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 635876
• 分子式: C18H16N4O4
• 平均质量: 352.34404
• 单一同位素质量: 352.11715501
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)c1oc(cc1)CO)CC2
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C18H16N4O4/c23-10-11-4-5-15(26-11)18(25)22-8-6-12-14(9-22)20-16(21-17(12)24)13-3-1-2-7-19-13/h1-5,7,23H,6,8-10H2,(H,20,21,24)
• InChIKey: GJPIHFJBIQWBMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[5-(hydroxymethyl)furan-2-carbonyl]-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[5-(hydroxymethyl)furan-2-carbonyl]-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[5-(hydroxymethyl)-2-furoyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.691436
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40771115
• LogD (pH = 7.4): -0.4259733
• Log P: -0.40683797
• 摩尔折射率: 93.2324 cm^3
• 极化性: 34.392906 Å^3
• 极化表面积: 108.03 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: 6
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.96
• 极化表面积: 112.32 Å^2
• 可自由旋转的化学键: 3