(2R)-2-amino-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-phenylacetamide

• ChemBase编号: 648202
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)[C@@H](c1ccccc1)N
• Canonical SMILES: N[C@H](c1ccccc1)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H21N5O2/c18-16(13-4-2-1-3-5-13)17(23)19-11-14-10-15(21-12-20-14)22-6-8-24-9-7-22/h1-5,10,12,16H,6-9,11,18H2,(H,19,23)/t16-/m1/s1
• InChIKey: MVJYATFGQRAMQY-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-phenylacetamide
• IUPAC传统名: (2R)-2-amino-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-phenylacetamide
• 别名: (2R)-2-amino-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.214079
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6294291
• LogD (pH = 7.4): 0.07004568
• Log P: 0.5721229
• 摩尔折射率: 91.6515 cm^3
• 极化性: 34.85769 Å^3
• 极化表面积: 93.37 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: 5
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.24
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5