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

• ChemBase编号: 826126
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)C1(COC)CCC1)CC2
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C19H22N4O3/c1-26-12-19(6-3-7-19)18(25)23-9-5-14-15(11-23)21-16(22-17(14)24)13-4-2-8-20-10-13/h2,4,8,10H,3,5-7,9,11-12H2,1H3,(H,21,22,24)
• InChIKey: ZYGDQFDMFJRTJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.951112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2811236
• LogD (pH = 7.4): 0.27230173
• Log P: 0.28297383
• 摩尔折射率: 96.8767 cm^3
• 极化性: 36.639477 Å^3
• 极化表面积: 83.89 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: 0.95
• LOG S: -2.6
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4