N-[(2R,4R,6S)-2-(4-chlorophenyl)-6-[2-(ethylamino)pyrimidin-5-yl]oxan-4-yl]acetamide

• ChemBase编号: 349266
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: O1[C@H](c2cnc(nc2)NCC)C[C@@H](C[C@@H]1c1ccc(cc1)Cl)NC(=O)C
• Canonical SMILES: CCNc1ncc(cn1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN4O2/c1-3-21-19-22-10-14(11-23-19)18-9-16(24-12(2)25)8-17(26-18)13-4-6-15(20)7-5-13/h4-7,10-11,16-18H,3,8-9H2,1-2H3,(H,24,25)(H,21,22,23)/t16-,17-,18+/m1/s1
• InChIKey: QFUROZCPVNOEBC-KURKYZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-(4-chlorophenyl)-6-[2-(ethylamino)pyrimidin-5-yl]oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-(4-chlorophenyl)-6-[2-(ethylamino)pyrimidin-5-yl]oxan-4-yl]acetamide
• 别名: N-{(2R*,4R*,6S*)-2-(4-chlorophenyl)-6-[2-(ethylamino)pyrimidin-5-yl]tetrahydro-2H-pyran-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.514692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.910865
• LogD (pH = 7.4): 1.9119468
• Log P: 1.9119606
• 摩尔折射率: 102.7612 cm^3
• 极化性: 38.893623 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -3.02
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5