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

• ChemBase编号: 849517
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)[C@H](c1ccccc1)OC)CC2
• Canonical SMILES: CO[C@H](C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)c1ccccc1
• InChI: InChI=1S/C21H20N4O3/c1-28-18(14-6-3-2-4-7-14)21(27)25-11-9-16-17(13-25)23-19(24-20(16)26)15-8-5-10-22-12-15/h2-8,10,12,18H,9,11,13H2,1H3,(H,23,24,26)/t18-/m0/s1
• InChIKey: KXOSKLPOEKRCNE-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2S)-2-methoxy-2-phenylacetyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[(2S)-2-methoxy-2-phenylacetyl]-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2S)-2-methoxy-2-phenylacetyl]-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: 8.951111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9006973
• LogD (pH = 7.4): 0.891875
• Log P: 0.9025471
• 摩尔折射率: 104.6609 cm^3
• 极化性: 39.56934 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: 2.44
• LOG S: -4.03
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4