(2S)-3-(4-hydroxyphenyl)-2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]propanamide

• ChemBase编号: 318994
• 分子式: C15H18N4O4S
• 平均质量: 350.39282
• 单一同位素质量: 350.10487608
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N[C@H](C(=O)N)Cc1ccc(cc1)O
• Canonical SMILES: NC(=O)[C@@H](Nc1nc(C)ncc1S(=O)(=O)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C15H18N4O4S/c1-9-17-8-13(24(2,22)23)15(18-9)19-12(14(16)21)7-10-3-5-11(20)6-4-10/h3-6,8,12,20H,7H2,1-2H3,(H2,16,21)(H,17,18,19)/t12-/m0/s1
• InChIKey: CFEYBJMOTWTOBN-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(4-hydroxyphenyl)-2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]propanamide
• IUPAC传统名: (2S)-3-(4-hydroxyphenyl)-2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]propanamide
• 别名: N-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]-L-tyrosinamide

理论计算性质

JChem

• Acid pKa: 9.50253
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.22172001
• LogD (pH = 7.4): 0.21860272
• Log P: 0.22200796
• 摩尔折射率: 90.8582 cm^3
• 极化性: 34.441936 Å^3
• 极化表面积: 135.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.87
• LOG S: -1.63
• 极化表面积: 135.27 Å^2
• 可自由旋转的化学键: 6