(2R)-2-{[4-(2-{2-amino-4-oxopyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}-4-(1H-1,2,3,4-tetrazol-5-yl)butanoic acid

• ChemBase编号: 2742
• 分子式: C20H21N9O4
• 平均质量: 451.43864
• 单一同位素质量: 451.1716502
• SMILES: Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@H](CCc3[nH]nnn3)C(=O)O)c2c(=O)[nH]1
• Canonical SMILES: Nc1nc2[nH]cc(c2c(=O)[nH]1)CCc1ccc(cc1)C(=O)N[C@@H](C(=O)O)CCc1[nH]nnn1
• InChI: InChI=1S/C20H21N9O4/c21-20-24-16-15(18(31)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(30)23-13(19(32)33)7-8-14-26-28-29-27-14/h1-2,4-5,9,13H,3,6-8H2,(H,23,30)(H,32,33)(H,26,27,28,29)(H4,21,22,24,25,31)/t13-/m1/s1
• InChIKey: MXAFDBCLWLMXSI-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[4-(2-{2-amino-4-oxopyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}-4-(1H-1,2,3,4-tetrazol-5-yl)butanoic acid
• IUPAC传统名: (2R)-2-{[4-(2-{2-amino-4-oxopyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}-4-(1H-1,2,3,4-tetrazol-5-yl)butanoic acid
• 别名: LY341770

登记号

• PubChem SID: 46508623; 160966190
• PubChem CID: 70789227; 46936561

理论计算性质

JChem

• Acid pKa: 3.2554545
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -3.1424332
• LogD (pH = 7.4): -5.006016
• Log P: 0.0423262
• 摩尔折射率: 118.5909 cm^3
• 极化性: 43.032677 Å^3
• 极化表面积: 205.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.93
• LOG S: -3.68
• 溶解度: 9.45e-02 g/l

详细说明

DrugBank - DB03038

Drug information: experimental