7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 711171
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)[C@H](Cc1ccc(cc1)O)N)CC2
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)N
• InChI: InChI=1S/C22H22N4O3/c23-18(12-14-6-8-16(27)9-7-14)22(29)26-11-10-17-19(13-26)24-20(25-21(17)28)15-4-2-1-3-5-15/h1-9,18,27H,10-13,23H2,(H,24,25,28)/t18-/m0/s1
• InChIKey: RBYDXVLBQHWRIX-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-phenyl-7-L-tyrosyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.931693
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0499502
• LogD (pH = 7.4): 0.6322024
• Log P: 0.99880344
• 摩尔折射率: 110.46 cm^3
• 极化性: 41.901535 Å^3
• 极化表面积: 108.02 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: 3
• Log P: 2.25
• LOG S: -3.39
• 极化表面积: 112.31 Å^2
• 可自由旋转的化学键: 4