(2S)-2-[(4-hydroxy-2-phenylpyrimidin-5-yl)formamido]propanamide

• ChemBase编号: 368896
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: n1c(c(C(=O)N[C@H](C(=O)N)C)cnc1c1ccccc1)O
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1cnc(nc1O)c1ccccc1)C
• InChI: InChI=1S/C14H14N4O3/c1-8(11(15)19)17-13(20)10-7-16-12(18-14(10)21)9-5-3-2-4-6-9/h2-8H,1H3,(H2,15,19)(H,17,20)(H,16,18,21)/t8-/m0/s1
• InChIKey: AMQFOBBBODCVHI-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(4-hydroxy-2-phenylpyrimidin-5-yl)formamido]propanamide
• IUPAC传统名: (2S)-2-[(4-hydroxy-2-phenylpyrimidin-5-yl)formamido]propanamide
• 别名: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.784328
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6650052
• LogD (pH = 7.4): 1.6648347
• Log P: 1.6650089
• 摩尔折射率: 86.8036 cm^3
• 极化性: 29.023335 Å^3
• 极化表面积: 118.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.07
• 极化表面积: 118.2 Å^2
• 可自由旋转的化学键: 4