7-[1-(methoxymethyl)cyclobutanecarbonyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 447559
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)C1(COC)CCC1)CC2
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C20H23N3O3/c1-26-13-20(9-5-10-20)19(25)23-11-8-15-16(12-23)21-17(22-18(15)24)14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3,(H,21,22,24)
• InChIKey: YEFUHQGPCMARKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(methoxymethyl)cyclobutanecarbonyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[1-(methoxymethyl)cyclobutanecarbonyl]-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{[1-(methoxymethyl)cyclobutyl]carbonyl}-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5005215
• LogD (pH = 7.4): 1.4912442
• Log P: 1.5006462
• 摩尔折射率: 99.0336 cm^3
• 极化性: 37.515965 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.51
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4