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

• ChemBase编号: 681310
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(C(=O)CCC1CCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N)CCC1CCCC1
• InChI: InChI=1S/C22H26N4O3/c23-20(28)15-6-8-16(9-7-15)21-24-18-13-26(12-11-17(18)22(29)25-21)19(27)10-5-14-3-1-2-4-14/h6-9,14H,1-5,10-13H2,(H2,23,28)(H,24,25,29)
• InChIKey: KVGYPEJOEFMHCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.996569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5105296
• LogD (pH = 7.4): 1.5010493
• Log P: 1.5106558
• 摩尔折射率: 110.8622 cm^3
• 极化性: 41.50574 Å^3
• 极化表面积: 104.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.6
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 5