4-[4-oxo-7-(oxolan-3-ylmethyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase编号: 444929
• 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)c1ccc(C(=O)N)cc1)CN(CC2)CC1COCC1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc2CN(CCc2c(=O)[nH]1)CC1COCC1
• InChI: InChI=1S/C19H22N4O3/c20-17(24)13-1-3-14(4-2-13)18-21-16-10-23(9-12-6-8-26-11-12)7-5-15(16)19(25)22-18/h1-4,12H,5-11H2,(H2,20,24)(H,21,22,25)
• InChIKey: WJFIKNBKMFNAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-oxo-7-(oxolan-3-ylmethyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[4-oxo-7-(oxolan-3-ylmethyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-[4-oxo-7-(tetrahydrofuran-3-ylmethyl)-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

理论计算性质

JChem

• Acid pKa: 9.029786
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.321942
• LogD (pH = 7.4): -0.5910149
• Log P: -0.2694408
• 摩尔折射率: 99.4074 cm^3
• 极化性: 36.99289 Å^3
• 极化表面积: 97.02 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: 0.99
• LOG S: -2.63
• 极化表面积: 101.31 Å^2
• 可自由旋转的化学键: 4