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

• ChemBase编号: 732304
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)c(cc(o1)COc1ccccc1)C
• Canonical SMILES: Cc1cc(oc1C(=O)N1CCc2c(C1)nc[nH]c2=O)COc1ccccc1
• InChI: InChI=1S/C20H19N3O4/c1-13-9-15(11-26-14-5-3-2-4-6-14)27-18(13)20(25)23-8-7-16-17(10-23)21-12-22-19(16)24/h2-6,9,12H,7-8,10-11H2,1H3,(H,21,22,24)
• InChIKey: DVDSHEKUFQSIPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3696287
• LogD (pH = 7.4): 1.3655391
• Log P: 1.369684
• 摩尔折射率: 99.9014 cm^3
• 极化性: 37.07452 Å^3
• 极化表面积: 84.14 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: 1
• Log P: 1.8
• LOG S: -3.4
• 极化表面积: 88.43 Å^2
• 可自由旋转的化学键: 4