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

• ChemBase编号: 346001
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)[C@H]([C@H](O)C)N)CC2
• Canonical SMILES: N[C@H](C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)[C@H](O)C
• InChI: InChI=1S/C17H20N4O3/c1-10(22)14(18)17(24)21-8-7-12-13(9-21)19-15(20-16(12)23)11-5-3-2-4-6-11/h2-6,10,14,22H,7-9,18H2,1H3,(H,19,20,23)/t10-,14+/m1/s1
• InChIKey: REHSBPLTFXMFAM-YGRLFVJLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.03986
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9466052
• LogD (pH = 7.4): -1.2615738
• Log P: -0.9191924
• 摩尔折射率: 89.8226 cm^3
• 极化性: 34.184677 Å^3
• 极化表面积: 108.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.11
• LOG S: -2.54
• 极化表面积: 112.31 Å^2
• 可自由旋转的化学键: 3