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

• ChemBase编号: 638581
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(c2c(onc2C)ncn1)N[C@@H](Cc1c[nH]c2c1cccc2)CO
• Canonical SMILES: OC[C@@H](Nc1ncnc2c1c(C)no2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17N5O2/c1-10-15-16(19-9-20-17(15)24-22-10)21-12(8-23)6-11-7-18-14-5-3-2-4-13(11)14/h2-5,7,9,12,18,23H,6,8H2,1H3,(H,19,20,21)/t12-/m0/s1
• InChIKey: NVHIHHREXZVMFN-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.946641
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4762832
• LogD (pH = 7.4): 1.480731
• Log P: 1.480788
• 摩尔折射率: 91.96 cm^3
• 极化性: 35.146027 Å^3
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.61
• LOG S: -4.43
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 5