N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 546947
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: C(=O)(c1cnc(nc1)NC)N[C@@H](Cc1ccccc1)COC
• Canonical SMILES: COC[C@@H](NC(=O)c1cnc(nc1)NC)Cc1ccccc1
• InChI: InChI=1S/C16H20N4O2/c1-17-16-18-9-13(10-19-16)15(21)20-14(11-22-2)8-12-6-4-3-5-7-12/h3-7,9-10,14H,8,11H2,1-2H3,(H,20,21)(H,17,18,19)/t14-/m0/s1
• InChIKey: WCASKAMGJMFZEN-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-[(1S)-1-benzyl-2-methoxyethyl]-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.79997
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3014456
• LogD (pH = 7.4): 1.3015405
• Log P: 1.3015418
• 摩尔折射率: 86.9185 cm^3
• 极化性: 32.01492 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.27
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7