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

• ChemBase编号: 640682
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: O1[C@H](c2cnc(nc2)c2ncccc2)C[C@@H](C[C@@H]1C1CCCCC1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cnc(nc1)c1ccccn1)C1CCCCC1
• InChI: InChI=1S/C22H28N4O2/c1-15(27)26-18-11-20(16-7-3-2-4-8-16)28-21(12-18)17-13-24-22(25-14-17)19-9-5-6-10-23-19/h5-6,9-10,13-14,16,18,20-21H,2-4,7-8,11-12H2,1H3,(H,26,27)/t18-,20-,21+/m1/s1
• InChIKey: BAHPFYUCWSEYOB-NRSPTQNISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.381805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.610659
• LogD (pH = 7.4): 2.6107063
• Log P: 2.6107068
• 摩尔折射率: 117.0826 cm^3
• 极化性: 42.30433 Å^3
• 极化表面积: 77.0 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: 1
• Log P: 1.13
• LOG S: -2.94
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4