(2S)-2-({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)-3-(4-hydroxyphenyl)propanamide

• ChemBase编号: 565864
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c12c(c(nc(n1)C)N[C@H](C(=O)N)Cc1ccc(cc1)O)c(no2)C
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N)Nc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C16H17N5O3/c1-8-13-15(18-9(2)19-16(13)24-21-8)20-12(14(17)23)7-10-3-5-11(22)6-4-10/h3-6,12,22H,7H2,1-2H3,(H2,17,23)(H,18,19,20)/t12-/m0/s1
• InChIKey: KARMDSBWVOAUIR-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)-3-(4-hydroxyphenyl)propanamide
• IUPAC传统名: (2S)-2-({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)-3-(4-hydroxyphenyl)propanamide
• 别名: N-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)-L-tyrosinamide

理论计算性质

JChem

• Acid pKa: 9.503924
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.4783336
• LogD (pH = 7.4): 1.4751185
• Log P: 1.4785117
• 摩尔折射率: 89.1684 cm^3
• 极化性: 33.025528 Å^3
• 极化表面积: 127.16 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: 6
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.25
• 极化表面积: 127.16 Å^2
• 可自由旋转的化学键: 5