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

• ChemBase编号: 553702
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)[C@H](c1ccccc1)CC)CC2
• Canonical SMILES: CC[C@H](C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-2-17(15-7-4-3-5-8-15)22(28)26-12-10-18-19(14-26)24-20(25-21(18)27)16-9-6-11-23-13-16/h3-9,11,13,17H,2,10,12,14H2,1H3,(H,24,25,27)/t17-/m0/s1
• InChIKey: SZBMGRXLGBCXFN-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2S)-2-phenylbutanoyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[(2S)-2-phenylbutanoyl]-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2S)-2-phenylbutanoyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9602838
• LogD (pH = 7.4): 1.9514619
• Log P: 1.962134
• 摩尔折射率: 107.747 cm^3
• 极化性: 40.711475 Å^3
• 极化表面积: 74.66 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: 2.98
• LOG S: -4.47
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4