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

• ChemBase编号: 495211
• 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[C@@H](c1ccccc1)C)CC2
• Canonical SMILES: C[C@H](c1ccccc1)CC(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C22H22N4O2/c1-15(16-6-3-2-4-7-16)12-20(27)26-11-9-18-19(14-26)24-21(25-22(18)28)17-8-5-10-23-13-17/h2-8,10,13,15H,9,11-12,14H2,1H3,(H,24,25,28)/t15-/m0/s1
• InChIKey: ICYCFFFRCWIVFN-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3S)-3-phenylbutanoyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[(3S)-3-phenylbutanoyl]-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(3S)-3-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): 1.7043165
• LogD (pH = 7.4): 1.6954948
• Log P: 1.7061669
• 摩尔折射率: 107.7211 cm^3
• 极化性: 40.712715 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: 2.94
• LOG S: -4.44
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4