methyl (2S)-3-(1H-indol-3-yl)-2-({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)propanoate

• ChemBase编号: 317684
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c12nc(oc1ncnc2N[C@H](C(=O)OC)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: COC(=O)[C@@H](Nc1ncnc2c1nc(o2)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H17N5O3/c1-10-22-15-16(20-9-21-17(15)26-10)23-14(18(24)25-2)7-11-8-19-13-6-4-3-5-12(11)13/h3-6,8-9,14,19H,7H2,1-2H3,(H,20,21,23)/t14-/m0/s1
• InChIKey: MRPJOCCQNVDYMY-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-(1H-indol-3-yl)-2-({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)propanoate
• IUPAC传统名: methyl (2S)-3-(1H-indol-3-yl)-2-({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)propanoate
• 别名: methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]propanoate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 2.23
• LOG S: -4.78
• 极化表面积: 105.93 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.754581
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9018439
• LogD (pH = 7.4): 1.9018474
• Log P: 1.9018475
• 摩尔折射率: 95.3411 cm^3
• 极化性: 37.21062 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6