4-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 784937
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1c(c(C(=O)N[C@@H](Cc2ccccc2)CO)cnc1c1ncccc1)O
• Canonical SMILES: OC[C@@H](NC(=O)c1cnc(nc1O)c1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C19H18N4O3/c24-12-14(10-13-6-2-1-3-7-13)22-18(25)15-11-21-17(23-19(15)26)16-8-4-5-9-20-16/h1-9,11,14,24H,10,12H2,(H,22,25)(H,21,23,26)/t14-/m0/s1
• InChIKey: MVAGBMADBOLUGB-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-[(1S)-1-benzyl-2-hydroxyethyl]-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.619382
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.9304626
• LogD (pH = 7.4): 2.9302435
• Log P: 2.9304984
• 摩尔折射率: 107.2041 cm^3
• 极化性: 37.115463 Å^3
• 极化表面积: 108.23 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: 1.7
• LOG S: -3.21
• 极化表面积: 108.23 Å^2
• 可自由旋转的化学键: 6